ISDA: 7U8W

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KUC

IUPAC Name: [5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-fluoro-2H-isoindol-2-yl)methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cccc(C(=O)n2cc3ccccc3c2)c1)n1cc2ccccc2c1

InChI: InChI=1S/C24H16N2O2/c27-23(25-13-19-6-1-2-7-20(19)14-25)17-10-5-11-18(12-17)24(28)26-15-21-8-3-4-9-22(21)16-26/h1-16H

InChI Key: BCQXKXKNQHLPND-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H14 F2 N2 O3

Molecular weight: 416.376

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-fluoro-2H-isoindol-2-yl)methanone
OpenEye OEToolkits	2.0.7	(4-fluoranylisoindol-2-yl)-[3-(5-fluoranylisoindol-2-yl)carbonyl-4-oxidanyl-phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(C(=O)n1cc2c(c1)ccc(c2)F)c(O)ccc(c3)C(n4cc5c(c4)c(ccc5)F)=O
InChI	InChI	1.03	InChI=1S/C24H14F2N2O3/c25-18-6-4-15-10-27(12-17(15)8-18)24(31)19-9-14(5-7-22(19)29)23(30)28-11-16-2-1-3-21(26)20(16)13-28/h1-13,29H
InChIKey	InChI	1.03	NDSVVWMRIUKJHF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1C(=O)n2cc3ccc(F)cc3c2)C(=O)n4cc5cccc(F)c5c4
SMILES	CACTVS	3.385	Oc1ccc(cc1C(=O)n2cc3ccc(F)cc3c2)C(=O)n4cc5cccc(F)c5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2cn(cc2c(c1)F)C(=O)c3ccc(c(c3)C(=O)n4cc5ccc(cc5c4)F)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2cn(cc2c(c1)F)C(=O)c3ccc(c(c3)C(=O)n4cc5ccc(cc5c4)F)O

Chemical Database Mapping

Database	Reference ID
PubChem	168451655