ISDA: 9NMG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BY5

IUPAC Name: (3P,8P)-8-(2,5-dihydro-1H-pyrrol-3-yl)-2-hydroxy-3-(isoquinolin-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=CCNC3)cccc12

InChI: InChI=1S/C22H17N3O/c26-22-18-7-3-6-17(15-8-9-23-10-15)21(18)25-13-20(22)19-12-24-11-14-4-1-2-5-16(14)19/h1-8,11-13,23H,9-10H2,(H,25,26)

InChI Key: JFLDSRDWIUREBH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H16 F3 N3 O2

Molecular weight: 423.387

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3P,8P)-8-(2,5-dihydro-1H-pyrrol-3-yl)-2-hydroxy-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one
OpenEye OEToolkits	3.1.0.0	8-(2,5-dihydro-1~{H}-pyrrol-3-yl)-3-isoquinolin-4-yl-2-oxidanyl-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=CCNC1
InChI	InChI	1.06	InChI=1S/C23H16F3N3O2/c24-23(25,26)14-7-16(13-5-6-27-9-13)20-17(8-14)21(30)19(22(31)29-20)18-11-28-10-12-3-1-2-4-15(12)18/h1-5,7-8,10-11,27H,6,9H2,(H2,29,30,31)
InChIKey	InChI	1.06	ZQKBFPSKAQOMAH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(C(=O)c2cc(cc(C3=CCNC3)c2N1)C(F)(F)F)c4cncc5ccccc45
SMILES	CACTVS	3.385	OC1=C(C(=O)c2cc(cc(C3=CCNC3)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=CCNC5)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)C5=CCNC5)O