ISDA: 9TD7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVF

IUPAC Name: 1-[2-(3-oxidanylidene-6-phenyl-1,4-benzoxazin-4-yl)ethanoylamino]cyclohexane-1-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CN1C(=O)COc2ccc(-c3ccccc3)cc21)NC1CCCCC1

InChI: InChI=1S/C22H24N2O3/c25-21(23-18-9-5-2-6-10-18)14-24-19-13-17(16-7-3-1-4-8-16)11-12-20(19)27-15-22(24)26/h1,3-4,7-8,11-13,18H,2,5-6,9-10,14-15H2,(H,23,25)

InChI Key: PRNWJCKDELNNJC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H24 N2 O5

Molecular weight: 408.447

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[2-(3-oxidanylidene-6-phenyl-1,4-benzoxazin-4-yl)ethanoylamino]cyclohexane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H24N2O5/c26-20(24-23(22(28)29)11-5-2-6-12-23)14-25-18-13-17(16-7-3-1-4-8-16)9-10-19(18)30-15-21(25)27/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2,(H,24,26)(H,28,29)
InChIKey	InChI	1.06	LVTCULNFHJHEPF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)COc3ccc(cc23)c4ccccc4
SMILES	CACTVS	3.385	OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)COc3ccc(cc23)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc3c(c2)N(C(=O)CO3)CC(=O)NC4(CCCCC4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc3c(c2)N(C(=O)CO3)CC(=O)NC4(CCCCC4)C(=O)O

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