1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol

C15H22N2O — CID 115099795

IUPAC1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol
SMILESCN1CC2(CCCCC2)CNc2c(O)cccc21
InChIInChI=1S/C15H22N2O/c1-17-11-15(8-3-2-4-9-15)10-16-14-12(17)6-5-7-13(14)18/h5-7,16,18H,2-4,8-11H2,1H3
InChIKeyJHJISYYRLTYJMI-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.20
Rot. Bonds

About 1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol

1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol (PubChem CID 115099795) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol.

Molecular Properties

Compound Name1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol
PubChem CID115099795
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol
SMILESCN1CC2(CCCCC2)CNc2c(O)cccc21
InChIInChI=1S/C15H22N2O/c1-17-11-15(8-3-2-4-9-15)10-16-14-12(17)6-5-7-13(14)18/h5-7,16,18H,2-4,8-11H2,1H3
InChIKeyJHJISYYRLTYJMI-UHFFFAOYSA-N
XLogP3.20
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol 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

5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115099503
6-hydroxy-1-methylspiro[2,5-dihydro-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
CID 115099559
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]-6-ol
CID 115099509
1-methyl-3,4-dihydro-2H-quinoxalin-5-ol
CID 115094785
5,6-dimethylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115099504
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol
CID 115099268
7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115099440
5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100009
6-methoxy-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115099270
spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol
CID 115097986
methyl spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]-6-carboxylate
CID 115100140
8-methoxy-4-methylspiro[1,3-dihydroquinoxaline-2,1'-cyclopentane]
CID 84627183

Frequently Asked Questions

What is the IUPAC name of 1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol?
The IUPAC name of 1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol (CID 115099795) is 1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol.
What is the SMILES notation for 1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol?
The canonical SMILES for 1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol is CN1CC2(CCCCC2)CNc2c(O)cccc21.
What is the InChIKey of 1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol?
The InChIKey is JHJISYYRLTYJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-17-11-15(8-3-2-4-9-15)10-16-14-12(17)6-5-7-13(14)18/h5-7,16,18H,2-4,8-11H2,1H3.
What are the key properties of 1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol?
1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol has a molecular weight of 246.35 g/mol, XLogP of 3.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclohexane]-6-ol is sourced from PubChem (CID 115099795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).