ISDA: 9TD3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVD

IUPAC Name: 1-[2-[6-bromanyl-2,2-bis(fluoranyl)-3-oxidanylidene-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)COc2ccccc21)NC1CCCCC1

InChI: InChI=1S/C16H20N2O3/c19-15(17-12-6-2-1-3-7-12)10-18-13-8-4-5-9-14(13)21-11-16(18)20/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,19)

InChI Key: HIKGTGMAYJVIPZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H17 Br F2 N2 O5

Molecular weight: 447.228

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H17BrF2N2O5/c18-10-4-5-12-11(8-10)22(14(24)17(19,20)27-12)9-13(23)21-16(15(25)26)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,21,23)(H,25,26)
InChIKey	InChI	1.06	AEOULBSKKGDCFL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)C(F)(F)Oc3ccc(Br)cc23
SMILES	CACTVS	3.385	OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)C(F)(F)Oc3ccc(Br)cc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Br)N(C(=O)C(O2)(F)F)CC(=O)NC3(CCCCC3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Br)N(C(=O)C(O2)(F)F)CC(=O)NC3(CCCCC3)C(=O)O