ISDA: 23FW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E5J

IUPAC Name: 9-azanyl-10-(7-fluoranyl-1H-indazol-4-yl)-6-methyl-2,3,4,7-tetrahydropyrano[2,3-f][1,7]naphthyridin-8-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(-c2cccc3[nH]ncc23)c2c3c(ncc2[nH]1)CCCO3

InChI: InChI=1S/C18H14N4O2/c23-16-7-11(10-3-1-4-13-12(10)8-20-22-13)17-15(21-16)9-19-14-5-2-6-24-18(14)17/h1,3-4,7-9H,2,5-6H2,(H,20,22)(H,21,23)

InChI Key: FLHMJXINDBEPLS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H16 F N5 O2

Molecular weight: 365.361

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	9-azanyl-10-(7-fluoranyl-1~{H}-indazol-4-yl)-6-methyl-2,3,4,7-tetrahydropyrano[2,3-f][1,7]naphthyridin-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H16FN5O2/c1-8-16-14(18-12(23-8)3-2-6-27-18)13(15(21)19(26)24-16)9-4-5-11(20)17-10(9)7-22-25-17/h4-5,7H,2-3,6,21H2,1H3,(H,22,25)(H,24,26)
InChIKey	InChI	1.06	ODIVXMYGTZYNQI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc2CCCOc2c3c1NC(=O)C(=C3c4ccc(F)c5[nH]ncc45)N
SMILES	CACTVS	3.385	Cc1nc2CCCOc2c3c1NC(=O)C(=C3c4ccc(F)c5[nH]ncc45)N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2c(c3c(n1)CCCO3)C(=C(C(=O)N2)N)c4ccc(c5c4cn[nH]5)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2c(c3c(n1)CCCO3)C(=C(C(=O)N2)N)c4ccc(c5c4cn[nH]5)F