33Y

1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

Created:	2009-01-06
Last modified:	2011-06-04

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2 entries where 33Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	16

2D diagram of 33Y

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Chemical Component Summary
Name	1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
Systematic Name (OpenEye OEToolkits)	propan-2-yl 3-(3,4-difluorophenyl)carbonyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
Formula	C₂₅ H₂₄ F₂ N₂ O₃
Molecular Weight	438.466
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(cc1F)C(=O)N4C=C(c3c(c2ccccc2n3)C(C4)(C)C)C(=O)OC(C)C
SMILES	CACTVS	3.341	CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
SMILES	OpenEye OEToolkits	1.5.0	CC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F
Canonical SMILES	CACTVS	3.341	CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F
InChI	InChI	1.03	InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
InChIKey	InChI	1.03	INASOKQDNHHMRE-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12719
Name	Turofexorate isopropyl
Groups	investigational
Description	Fxr 450 is under investigation in clinical trial NCT00509756 (Study Evaluating Turofexorate isopropyl in Healthy Japanese Men).
Synonyms	Turofexorate isopropyl
Categories	Heterocyclic Compounds, Fused-Ring
CAS number	629664-81-9

Related Resource References

Resource Name	Reference
Pharos	CHEMBL454138
PubChem	10026128
ChEMBL	CHEMBL454138

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.