ISDA: 7FWM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: O9U

IUPAC Name: 1-[(5-chloro[1,1'-biphenyl]-2-yl)methyl]-4-hydroxy-5,6-dihydropyridin-2(1H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=CCCN1Cc1ccccc1-c1ccccc1

InChI: InChI=1S/C18H17NO/c20-18-12-6-7-13-19(18)14-16-10-4-5-11-17(16)15-8-2-1-3-9-15/h1-6,8-12H,7,13-14H2

InChI Key: AZNLLGXMZKNVLK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H16 Cl N O2

Molecular weight: 313.778

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-[(5-chloro[1,1'-biphenyl]-2-yl)methyl]-4-hydroxy-5,6-dihydropyridin-2(1H)-one
OpenEye OEToolkits	2.0.7	1-[(4-chloranyl-2-phenyl-phenyl)methyl]-4-oxidanyl-2,3-dihydropyridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(CN2CCC(O)=CC2=O)c(c1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C18H16ClNO2/c19-15-7-6-14(12-20-9-8-16(21)11-18(20)22)17(10-15)13-4-2-1-3-5-13/h1-7,10-11,21H,8-9,12H2
InChIKey	InChI	1.06	KDZNNGBVIZWMEE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=CC(=O)N(CC1)Cc2ccc(Cl)cc2c3ccccc3
SMILES	CACTVS	3.385	OC1=CC(=O)N(CC1)Cc2ccc(Cl)cc2c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cc(ccc2CN3CCC(=CC3=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cc(ccc2CN3CCC(=CC3=O)O)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	168451668