6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]

C15H22N2O — CID 113393267

IUPAC6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]
SMILESCOc1cccc2c1NCC1(CCCCC1)CN2
InChIInChI=1S/C15H22N2O/c1-18-13-7-5-6-12-14(13)17-11-15(10-16-12)8-3-2-4-9-15/h5-7,16-17H,2-4,8-11H2,1H3
InChIKeyIYKUZYYGHYKLIP-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.48
Rot. Bonds1

About 6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]

6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane] (PubChem CID 113393267) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane].

Molecular Properties

Compound Name6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]
PubChem CID113393267
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]
SMILESCOc1cccc2c1NCC1(CCCCC1)CN2
InChIInChI=1S/C15H22N2O/c1-18-13-7-5-6-12-14(13)17-11-15(10-16-12)8-3-2-4-9-15/h5-7,16-17H,2-4,8-11H2,1H3
InChIKeyIYKUZYYGHYKLIP-UHFFFAOYSA-N
XLogP3.48
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane] with MolForge

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Related Compounds

6-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]
CID 115099780
methyl spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]-6-carboxylate
CID 115100140
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]-6-ol
CID 115099509
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol
CID 115099268
6-methoxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one
CID 115099069
6-methoxy-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115099270
6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115554372
5-methoxy-4-methylspiro[1,2-dihydroquinoxaline-3,1'-cyclohexane]
CID 115097947
4-methoxyspiro[1,2-dihydroindole-3,1'-cyclopropane]
CID 72698777
8-methoxy-4-propan-2-ylspiro[1,2-dihydroquinoxaline-3,1'-cyclohexane]
CID 115098056
5-methoxy-4-methylspiro[1,2-dihydroquinoxaline-3,1'-cyclobutane]
CID 115097269
6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434710

Frequently Asked Questions

What is the IUPAC name of 6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]?
The IUPAC name of 6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane] (CID 113393267) is 6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane].
What is the SMILES notation for 6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]?
The canonical SMILES for 6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane] is COc1cccc2c1NCC1(CCCCC1)CN2.
What is the InChIKey of 6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]?
The InChIKey is IYKUZYYGHYKLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-18-13-7-5-6-12-14(13)17-11-15(10-16-12)8-3-2-4-9-15/h5-7,16-17H,2-4,8-11H2,1H3.
What are the key properties of 6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]?
6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane] has a molecular weight of 246.35 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane] is sourced from PubChem (CID 113393267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).