ISDA: 23ES

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E5A

IUPAC Name: 3-azanyl-5-chloranyl-4-(7-fluoranyl-2H-indazol-4-yl)-7-methyl-1H-1,6-naphthyridin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(-c2cccc3n[nH]cc23)c2cnccc2[nH]1

InChI: InChI=1S/C15H10N4O/c20-15-6-10(11-7-16-5-4-13(11)18-15)9-2-1-3-14-12(9)8-17-19-14/h1-8H,(H,17,19)(H,18,20)

InChI Key: CYUBTSVLSLFYNF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H11 Cl F N5 O

Molecular weight: 343.743

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-azanyl-5-chloranyl-4-(7-fluoranyl-2~{H}-indazol-4-yl)-7-methyl-1~{H}-1,6-naphthyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H11ClFN5O/c1-6-4-10-12(15(17)21-6)11(13(19)16(24)22-10)7-2-3-9(18)14-8(7)5-20-23-14/h2-5H,19H2,1H3,(H,20,23)(H,22,24)
InChIKey	InChI	1.06	CUNCXCTTWGBCLJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc2NC(=O)C(=C(c3ccc(F)c4n[nH]cc34)c2c(Cl)n1)N
SMILES	CACTVS	3.385	Cc1cc2NC(=O)C(=C(c3ccc(F)c4n[nH]cc34)c2c(Cl)n1)N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc2c(c(n1)Cl)C(=C(C(=O)N2)N)c3ccc(c4c3c[nH]n4)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c(c(n1)Cl)C(=C(C(=O)N2)N)c3ccc(c4c3c[nH]n4)F