A1BDN

1'H-spiro[cyclopentane-1,2'-quinazolin]-4'(3'H)-one

Created:	2024-10-15
Last modified:	2024-10-30

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1 entries where A1BDN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	6

2D diagram of A1BDN

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Chemical Component Summary
Name	1'H-spiro[cyclopentane-1,2'-quinazolin]-4'(3'H)-one
Systematic Name (OpenEye OEToolkits)	spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one
Formula	C₁₂ H₁₄ N₂ O
Molecular Weight	202.252
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC2(CCCC2)Nc2ccccc12
SMILES	CACTVS	3.385	O=C1NC2(CCCC2)Nc3ccccc13
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)C(=O)NC3(N2)CCCC3
Canonical SMILES	CACTVS	3.385	O=C1NC2(CCCC2)Nc3ccccc13
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)C(=O)NC3(N2)CCCC3
InChI	InChI	1.06	InChI=1S/C12H14N2O/c15-11-9-5-1-2-6-10(9)13-12(14-11)7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2,(H,14,15)
InChIKey	InChI	1.06	BGYVTOPASJGSEB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	1227371
ChEMBL	CHEMBL5016137

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