ISDA: 14UL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DNW

IUPAC Name: (2R)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)[C@H]1COc2ccccc2O1

InChI: InChI=1S/C15H13NO3/c17-15(16-11-6-2-1-3-7-11)14-10-18-12-8-4-5-9-13(12)19-14/h1-9,14H,10H2,(H,16,17)/t14-/m1/s1

InChI Key: SRIRPBJEIRWEKI-CQSZACIVSA-N

Physiochemical Descriptor:

Formula: C15 H11 F2 N O3

Molecular weight: 291.250

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2R)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
OpenEye OEToolkits	3.1.0.0	(3~{R})-~{N}-[2,4-bis(fluoranyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc(NC(=O)C2COc3ccccc3O2)c(F)c1
InChI	InChI	1.06	InChI=1S/C15H11F2NO3/c16-9-5-6-11(10(17)7-9)18-15(19)14-8-20-12-3-1-2-4-13(12)21-14/h1-7,14H,8H2,(H,18,19)/t14-/m1/s1
InChIKey	InChI	1.06	AZJVVCUAKHRTHR-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(NC(=O)[C@H]2COc3ccccc3O2)c(F)c1
SMILES	CACTVS	3.385	Fc1ccc(NC(=O)[CH]2COc3ccccc3O2)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)OC[C@@H](O2)C(=O)Nc3ccc(cc3F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)OCC(O2)C(=O)Nc3ccc(cc3F)F