ISDA: 5HVS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 65V

IUPAC Name: 3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2cccc3nc(-c4cn(-c5ccccc5)nn4)ccc23)cc1

InChI: InChI=1S/C23H16N4O/c1-3-8-17(9-4-1)27-16-22(25-26-27)21-15-14-19-20(24-21)12-7-13-23(19)28-18-10-5-2-6-11-18/h1-16H

InChI Key: CHQRXIHROFPTQJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H15 F N4 O4

Molecular weight: 442.399

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid
OpenEye OEToolkits	2.0.4	3-[2-[1-(3-fluoranyl-4-oxidanyl-phenyl)-1,2,3-triazol-4-yl]quinolin-5-yl]oxybenzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5(n4cc(c1nc2c(cc1)c(ccc2)Oc3cc(ccc3)C(=O)O)nn4)cc(c(cc5)O)F
InChI	InChI	1.03	InChI=1S/C24H15FN4O4/c25-18-12-15(7-10-22(18)30)29-13-21(27-28-29)20-9-8-17-19(26-20)5-2-6-23(17)33-16-4-1-3-14(11-16)24(31)32/h1-13,30H,(H,31,32)
InChIKey	InChI	1.03	RXHQCISHMPQZDT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cccc(Oc2cccc3nc(ccc23)c4cn(nn4)c5ccc(O)c(F)c5)c1
SMILES	CACTVS	3.385	OC(=O)c1cccc(Oc2cccc3nc(ccc23)c4cn(nn4)c5ccc(O)c(F)c5)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)Oc2cccc3c2ccc(n3)c4cn(nn4)c5ccc(c(c5)F)O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)Oc2cccc3c2ccc(n3)c4cn(nn4)c5ccc(c(c5)F)O)C(=O)O

Chemical Database Mapping