BVJ

methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate

Created: 2017-08-25
Last modified:  2017-11-08

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count1
Bond Count68
Aromatic Bond Count23
2D diagram of BVJ
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Chemical Component Summary

Namemethyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate
Systematic Name (OpenEye OEToolkits)methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate
FormulaC28 H23 Cl F N7 O4
Molecular Weight575.978
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COC(=O)Nc1ccc(NC(=O)[CH]2N(CCc3ccccc23)C(=O)C=Cc4c(F)c(Cl)ccc4n5cnnn5)cc1
SMILESOpenEye OEToolkits2.0.6COC(=O)Nc1ccc(cc1)NC(=O)C2c3ccccc3CCN2C(=O)C=Cc4c(ccc(c4F)Cl)n5cnnn5
Canonical SMILESCACTVS3.385 COC(=O)Nc1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)/C=C/c4c(F)c(Cl)ccc4n5cnnn5)cc1
Canonical SMILESOpenEye OEToolkits2.0.6 COC(=O)Nc1ccc(cc1)NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c4c(ccc(c4F)Cl)n5cnnn5
InChIInChI1.03 InChI=1S/C28H23ClFN7O4/c1-41-28(40)33-19-8-6-18(7-9-19)32-27(39)26-20-5-3-2-4-17(20)14-15-36(26)24(38)13-10-21-23(37-16-31-34-35-37)12-11-22(29)25(21)30/h2-13,16,26H,14-15H2,1H3,(H,32,39)(H,33,40)/b13-10+/t26-/m0/s1
InChIKeyInChI1.03 VNRXJEHYEMPJMV-ITMPFJHPSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4081335
PubChem 71550400
ChEMBL CHEMBL4081335