(1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene

C13H15NO — CID 102285040

IUPAC(1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene
SMILESCOc1ccccc1N1[C@@H]2CC=CC[C@@H]21
InChIInChI=1S/C13H15NO/c1-15-13-9-5-4-8-12(13)14-10-6-2-3-7-11(10)14/h2-5,8-11H,6-7H2,1H3/t10-,11+,14?
InChIKeyPIQOAQHJCBWPBL-BVUQATHDSA-N
MW201.27 g/mol
LogP2.60
Rot. Bonds2

About (1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene

(1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene (PubChem CID 102285040) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is (1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name(1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene
PubChem CID102285040
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name(1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene
SMILESCOc1ccccc1N1[C@@H]2CC=CC[C@@H]21
InChIInChI=1S/C13H15NO/c1-15-13-9-5-4-8-12(13)14-10-6-2-3-7-11(10)14/h2-5,8-11H,6-7H2,1H3/t10-,11+,14?
InChIKeyPIQOAQHJCBWPBL-BVUQATHDSA-N
XLogP2.60
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene 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

(3S,5R)-1-(2-methoxyphenyl)-3,5-dimethylpiperidine
CID 159772789
1-(2-methoxyphenyl)-N,N-dimethylazetidin-3-amine
CID 175916234
3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 115004150
1-(2-methoxyphenyl)piperidin-4-amine
CID 24708477
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 40533110
(3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 71262063
1-(cyclopent-3-en-1-ylmethyl)-2-methoxybenzene
CID 23391764
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719
16-(2-methoxyphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 86134682
4-(2-methoxyphenyl)morpholine-2,6-dione
CID 63779029
1-(2-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]piperazine
CID 124636506
azane;1,2-dimethoxybenzene
CID 174437926

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene?
The IUPAC name of (1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene (CID 102285040) is (1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for (1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for (1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene is COc1ccccc1N1[C@@H]2CC=CC[C@@H]21.
What is the InChIKey of (1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene?
The InChIKey is PIQOAQHJCBWPBL-BVUQATHDSA-N. The full InChI is InChI=1S/C13H15NO/c1-15-13-9-5-4-8-12(13)14-10-6-2-3-7-11(10)14/h2-5,8-11H,6-7H2,1H3/t10-,11+,14?.
What are the key properties of (1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene?
(1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene has a molecular weight of 201.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-7-(2-methoxyphenyl)-7-azabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 102285040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).