ISDA: 12IZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DB5

IUPAC Name: (3R)-3-{2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1,5-benzoxazepin-5(2H)-yl]ethyl}-2-benzofuran-1(3H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1O[C@H](CC(=O)N2CCCOc3ccccc32)c2ccccc21

InChI: InChI=1S/C19H17NO4/c21-18(12-17-13-6-1-2-7-14(13)19(22)24-17)20-10-5-11-23-16-9-4-3-8-15(16)20/h1-4,6-9,17H,5,10-12H2/t17-/m1/s1

InChI Key: VJKUJEGIPHDOKW-QGZVFWFLSA-N

Physiochemical Descriptor:

Formula: C20 H16 F3 N O4

Molecular weight: 391.341

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3R)-3-{2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1,5-benzoxazepin-5(2H)-yl]ethyl}-2-benzofuran-1(3H)-one
OpenEye OEToolkits	3.1.0.0	(3~{R})-3-[2-oxidanylidene-2-[7-(trifluoromethyl)-3,4-dihydro-2~{H}-1,5-benzoxazepin-5-yl]ethyl]-3~{H}-2-benzofuran-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc2OCCCN(c2c1)C(=O)CC1OC(=O)c2ccccc21
InChI	InChI	1.06	InChI=1S/C20H16F3NO4/c21-20(22,23)12-6-7-16-15(10-12)24(8-3-9-27-16)18(25)11-17-13-4-1-2-5-14(13)19(26)28-17/h1-2,4-7,10,17H,3,8-9,11H2/t17-/m1/s1
InChIKey	InChI	1.06	XWQKXRAPFXXNST-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc2OCCCN(C(=O)C[C@H]3OC(=O)c4ccccc34)c2c1
SMILES	CACTVS	3.385	FC(F)(F)c1ccc2OCCCN(C(=O)C[CH]3OC(=O)c4ccccc34)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)[C@H](OC2=O)CC(=O)N3CCCOc4c3cc(cc4)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)C(OC2=O)CC(=O)N3CCCOc4c3cc(cc4)C(F)(F)F