ISDA: 9SYI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ICN

IUPAC Name: 2-[(2~{S})-5-chloranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-4-methoxy-benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cccc3c2C[C@](c2ccccc2)([C@@H]2CCCN2)O3)cc1

InChI: InChI=1S/C24H23NO/c1-3-9-18(10-4-1)20-13-7-14-22-21(20)17-24(26-22,23-15-8-16-25-23)19-11-5-2-6-12-19/h1-7,9-14,23,25H,8,15-17H2/t23-,24-/m0/s1

InChI Key: BZBUSZKLNDNTPC-ZEQRLZLVSA-N

Physiochemical Descriptor:

Formula: C26 H24 Cl F N2 O3

Molecular weight: 466.932

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(2~{S})-5-chloranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-4-methoxy-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H24ClFN2O3/c1-32-20-11-9-16(25(29)31)23(24(20)28)22-17-14-26(21-8-5-13-30-21,15-6-3-2-4-7-15)33-19(17)12-10-18(22)27/h2-4,6-7,9-12,21,30H,5,8,13-14H2,1H3,(H2,29,31)/t21-,26-/m0/s1
InChIKey	InChI	1.06	ICQIMDKJYGSHPF-LVXARBLLSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(C(N)=O)c(c1F)c2c(Cl)ccc3O[C@](Cc23)([C@@H]4CCCN4)c5ccccc5
SMILES	CACTVS	3.385	COc1ccc(C(N)=O)c(c1F)c2c(Cl)ccc3O[C](Cc23)([CH]4CCCN4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(c(c1F)c2c(ccc3c2C[C@](O3)(c4ccccc4)[C@@H]5CCCN5)Cl)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(c(c1F)c2c(ccc3c2CC(O3)(c4ccccc4)C5CCCN5)Cl)C(=O)N

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