ISDA: 9NMF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BY4

IUPAC Name: (3P,8M)-8-(6-aminopyridin-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(-c3cccnc3)cccc12

InChI: InChI=1S/C23H15N3O/c27-23-19-9-3-8-18(16-6-4-10-24-11-16)22(19)26-14-21(23)20-13-25-12-15-5-1-2-7-17(15)20/h1-14H,(H,26,27)

InChI Key: MHTNHBQLNREAJM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H15 F3 N4 O2

Molecular weight: 448.397

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3P,8M)-8-(6-aminopyridin-3-yl)-2-hydroxy-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one
OpenEye OEToolkits	3.1.0.0	8-(6-azanylpyridin-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(C(=O)c2c1)c1cncc2ccccc21)c1ccc(N)nc1
InChI	InChI	1.06	InChI=1S/C24H15F3N4O2/c25-24(26,27)14-7-16(13-5-6-19(28)30-10-13)21-17(8-14)22(32)20(23(33)31-21)18-11-29-9-12-3-1-2-4-15(12)18/h1-11H,(H2,28,30)(H2,31,32,33)
InChIKey	InChI	1.06	PVTAFZSWMAAUSR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(cn1)c2cc(cc3C(=O)C(=C(O)Nc23)c4cncc5ccccc45)C(F)(F)F
SMILES	CACTVS	3.385	Nc1ccc(cn1)c2cc(cc3C(=O)C(=C(O)Nc23)c4cncc5ccccc45)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)c5ccc(nc5)N)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4c(cc(cc4C3=O)C(F)(F)F)c5ccc(nc5)N)O