ISDA: 9NME

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BY3

IUPAC Name: (2M)-2-[(3P)-2-hydroxy-3-(isoquinolin-4-yl)-4-oxo-6-(trifluoromethyl)-1,4-dihydroquinolin-8-yl]benzonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c(-c2cncc3ccccc23)c[nH]c2c(-c3ccccc3)cccc12

InChI: InChI=1S/C24H16N2O/c27-24-20-12-6-11-19(16-7-2-1-3-8-16)23(20)26-15-22(24)21-14-25-13-17-9-4-5-10-18(17)21/h1-15H,(H,26,27)

InChI Key: BLEVOELBLUBRFL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H14 F3 N3 O2

Molecular weight: 457.403

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2M)-2-[(3P)-2-hydroxy-3-(isoquinolin-4-yl)-4-oxo-6-(trifluoromethyl)-1,4-dihydroquinolin-8-yl]benzonitrile
OpenEye OEToolkits	3.1.0.0	2-[3-isoquinolin-4-yl-2-oxidanyl-4-oxidanylidene-6-(trifluoromethyl)-1~{H}-quinolin-8-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1cc(c2NC(O)=C(C(=O)c2c1)c1cncc2ccccc21)c1ccccc1C#N
InChI	InChI	1.06	InChI=1S/C26H14F3N3O2/c27-26(28,29)16-9-19(17-7-3-1-5-14(17)11-30)23-20(10-16)24(33)22(25(34)32-23)21-13-31-12-15-6-2-4-8-18(15)21/h1-10,12-13H,(H2,32,33,34)
InChIKey	InChI	1.06	OVIKUGQRZXVXHK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(C(=O)c2cc(cc(c2N1)c3ccccc3C#N)C(F)(F)F)c4cncc5ccccc45
SMILES	CACTVS	3.385	OC1=C(C(=O)c2cc(cc(c2N1)c3ccccc3C#N)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)c5ccccc5C#N)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)c5ccccc5C#N)O