ISDA: 9O2W

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B7Y

IUPAC Name: [(7-cyclopropyl-6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccc2ccc(C3CC3)cc2[nH]1

InChI: InChI=1S/C12H11NO/c14-12-6-5-9-3-4-10(8-1-2-8)7-11(9)13-12/h3-8H,1-2H2,(H,13,14)

InChI Key: BPGYAHFJNBJUJG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H13 F N O4 P

Molecular weight: 297.219

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(7-cyclopropyl-6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
OpenEye OEToolkits	3.1.0.0	(7-cyclopropyl-6-fluoranyl-2-oxidanylidene-1~{H}-quinolin-4-yl)methylphosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)CC1=CC(=O)Nc2cc(c(F)cc21)C1CC1
InChI	InChI	1.06	InChI=1S/C13H13FNO4P/c14-11-4-10-8(6-20(17,18)19)3-13(16)15-12(10)5-9(11)7-1-2-7/h3-5,7H,1-2,6H2,(H,15,16)(H2,17,18,19)
InChIKey	InChI	1.06	OFZWLVDWEQDHFM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[P](O)(=O)CC1=CC(=O)Nc2cc(C3CC3)c(F)cc12
SMILES	CACTVS	3.385	O[P](O)(=O)CC1=CC(=O)Nc2cc(C3CC3)c(F)cc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(c(cc2c1NC(=O)C=C2CP(=O)(O)O)F)C3CC3
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c(cc2c1NC(=O)C=C2CP(=O)(O)O)F)C3CC3