ISDA: 23OI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E5L

IUPAC Name: Cebranopadol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C2CCC3(CC2)OCCc2c3[nH]c3ccccc23)cc1

InChI: InChI=1S/C22H23NO/c1-2-6-16(7-3-1)17-10-13-22(14-11-17)21-19(12-15-24-22)18-8-4-5-9-20(18)23-21/h1-9,17,23H,10-15H2/t17-,22+

InChI Key: FQURBVGTHFAODO-LMTLIKQPSA-N

Physiochemical Descriptor:

Formula: C24 H27 F N2 O

Molecular weight: 378.482

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-fluoranyl-~{N},~{N}-dimethyl-1'-phenyl-spiro[4,9-dihydro-3~{H}-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3/t23-,24-
InChIKey	InChI	1.06	CSMVOZKEWSOFER-RQNOJGIXSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)[C@]1(CC[C@@]2(CC1)OCCc3c2[nH]c4ccc(F)cc34)c5ccccc5
SMILES	CACTVS	3.385	CN(C)[C]1(CC[C]2(CC1)OCCc3c2[nH]c4ccc(F)cc34)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)C1(CCC2(CC1)c3c(c4cc(ccc4[nH]3)F)CCO2)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C1(CCC2(CC1)c3c(c4cc(ccc4[nH]3)F)CCO2)c5ccccc5

Chemical Database Mapping

Database	Reference ID
DrugBank	DB12830
SureChEMBL	SCHEMBL10035739