ISDA: 9NMH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BY6

IUPAC Name: (3P,8P)-2-hydroxy-3-(isoquinolin-4-yl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c(-c2cncc3ccccc23)c[nH]c2c(C3=CCNCC3)cccc12

InChI: InChI=1S/C23H19N3O/c27-23-19-7-3-6-18(15-8-10-24-11-9-15)22(19)26-14-21(23)20-13-25-12-16-4-1-2-5-17(16)20/h1-8,12-14,24H,9-11H2,(H,26,27)

InChI Key: WXJIXCULROIHCD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H18 F3 N3 O2

Molecular weight: 437.414

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3P,8P)-2-hydroxy-3-(isoquinolin-4-yl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one
OpenEye OEToolkits	3.1.0.0	3-isoquinolin-4-yl-2-oxidanyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-6-(trifluoromethyl)-1~{H}-quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1cc(c2NC(O)=C(c3cncc4ccccc43)C(=O)c2c1)C1=CCNCC1
InChI	InChI	1.06	InChI=1S/C24H18F3N3O2/c25-24(26,27)15-9-17(13-5-7-28-8-6-13)21-18(10-15)22(31)20(23(32)30-21)19-12-29-11-14-3-1-2-4-16(14)19/h1-5,9-12,28H,6-8H2,(H2,30,31,32)
InChIKey	InChI	1.06	GRJHTDXKCMAYTI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(C(=O)c2cc(cc(C3=CCNCC3)c2N1)C(F)(F)F)c4cncc5ccccc45
SMILES	CACTVS	3.385	OC1=C(C(=O)c2cc(cc(C3=CCNCC3)c2N1)C(F)(F)F)c4cncc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)C5=CCNCC5)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)C5=CCNCC5)O