spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane]

C18H24N2 — CID 2737895

IUPACspiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane]
SMILESc1ccc2c(c1)N=C1CCCCC1C1(CCCCC1)N2
InChIInChI=1S/C18H24N2/c1-6-12-18(13-7-1)14-8-2-3-9-15(14)19-16-10-4-5-11-17(16)20-18/h4-5,10-11,14,20H,1-3,6-9,12-13H2
InChIKeyZCIXBADAXFZHGV-UHFFFAOYSA-N
MW268.40 g/mol
LogP5.08
Rot. Bonds

About spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane]

spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] (PubChem CID 2737895) has the molecular formula C18H24N2 and a molecular weight of 268.40 g/mol. Its IUPAC name is spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane].

Molecular Properties

Compound Namespiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane]
PubChem CID2737895
Molecular FormulaC18H24N2
Molecular Weight268.40 g/mol
Exact Mass268.19
IUPAC Namespiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane]
SMILESc1ccc2c(c1)N=C1CCCCC1C1(CCCCC1)N2
InChIInChI=1S/C18H24N2/c1-6-12-18(13-7-1)14-8-2-3-9-15(14)19-16-10-4-5-11-17(16)20-18/h4-5,10-11,14,20H,1-3,6-9,12-13H2
InChIKeyZCIXBADAXFZHGV-UHFFFAOYSA-N
XLogP5.08
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-1,5-Benzodiazepine, 2,3-dihydro-2-methyl-4-phenyl-
CID 613466
2,2-dimethyl-4-(2-phenylvinyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 5741699
2,4-diphenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 2728685
2-methyl-2,4-diphenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 3786626
2,3-Dihydro-2,2,4-trimethyl-1H-1,5-benzodiazepine
CID 291064
2,4-Diphenyl-1H-1,5-benzodiazepine
CID 407897
4,7-dimethyl-2-phenyl-1H-1,5-benzodiazepine
CID 768630
2,4-Diethyl-2-methyl-2,3-dihydro-1h-1,5-benzo-diazepine
CID 11458601
1H-1,5-Benzodiazepine, 2,3-dihydro-2-methyl-2,4-bis(4-methylphenyl)-
CID 4548171
2-Methyl-2,4-di(propan-2-yl)-1,3-dihydro-1,5-benzodiazepine
CID 12987314
4-Styryl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 5340070
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-phenyl-
CID 3077042

Frequently Asked Questions

What is the IUPAC name of spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane]?
The IUPAC name of spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] (CID 2737895) is spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane].
What is the SMILES notation for spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane]?
The canonical SMILES for spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] is c1ccc2c(c1)N=C1CCCCC1C1(CCCCC1)N2.
What is the InChIKey of spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane]?
The InChIKey is ZCIXBADAXFZHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2/c1-6-12-18(13-7-1)14-8-2-3-9-15(14)19-16-10-4-5-11-17(16)20-18/h4-5,10-11,14,20H,1-3,6-9,12-13H2.
What are the key properties of spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane]?
spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] has a molecular weight of 268.40 g/mol, XLogP of 5.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] is sourced from PubChem (CID 2737895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).