ISDA: 28OI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JZP

IUPAC Name: (3~{S})-4-(oxan-4-ylcarbonyl)-~{N}-oxidanyl-3-phenyl-3,5-dihydro-2~{H}-1,4-benzoxazepine-8-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(C1CCOCC1)N1Cc2ccccc2OC[C@@H]1c1ccccc1

InChI: InChI=1S/C21H23NO3/c23-21(17-10-12-24-13-11-17)22-14-18-8-4-5-9-20(18)25-15-19(22)16-6-2-1-3-7-16/h1-9,17,19H,10-15H2/t19-/m1/s1

InChI Key: JPNSLYPPIFIXNP-LJQANCHMSA-N

Physiochemical Descriptor:

Formula: C22 H24 N2 O5

Molecular weight: 396.436

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{S})-4-(oxan-4-ylcarbonyl)-~{N}-oxidanyl-3-phenyl-3,5-dihydro-2~{H}-1,4-benzoxazepine-8-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H24N2O5/c25-21(23-27)17-6-7-18-13-24(22(26)16-8-10-28-11-9-16)19(14-29-20(18)12-17)15-4-2-1-3-5-15/h1-7,12,16,19,27H,8-11,13-14H2,(H,23,25)/t19-/m1/s1
InChIKey	InChI	1.06	UOVVKLUQSRHTNN-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	ONC(=O)c1ccc2CN([C@H](COc2c1)c3ccccc3)C(=O)C4CCOCC4
SMILES	CACTVS	3.385	ONC(=O)c1ccc2CN([CH](COc2c1)c3ccccc3)C(=O)C4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@H]2COc3cc(ccc3CN2C(=O)C4CCOCC4)C(=O)NO
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2COc3cc(ccc3CN2C(=O)C4CCOCC4)C(=O)NO

Chemical Database Mapping

Database	Reference ID
PubChem	122439435
SureChEMBL	SCHEMBL17959343