6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol

C31H31ClN2O2 — CID 89129637

About 6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol

6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol (PubChem CID 89129637) has the molecular formula C31H31ClN2O2 and a molecular weight of 499.05 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol
• PubChem CID: 89129637
• Molecular Formula: C31H31ClN2O2
• Molecular Weight: 499.05 g/mol
• Exact Mass: 498.21
• IUPAC Name: 6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol
• SMILES: C=CCc1ccc2c(c1)/C(=C/CCN1CCC3(c4ccc(Cl)cc4)CC3(O)C1)c1cccnc1CO2
• InChI: InChI=1S/C31H31ClN2O2/c1-2-5-22-8-13-29-27(18-22)25(26-6-3-15-33-28(26)19-36-29)7-4-16-34-17-14-30(20-31(30,35)21-34)23-9-11-24(32)12-10-23/h2-3,6-13,15,18,35H,1,4-5,14,16-17,19-21H2/b25-7+
• InChIKey: RNOYXPJRCXGCOH-JRXWSOMVSA-N
• XLogP: 5.96
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.05
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol?

The IUPAC name of 6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol (CID 89129637) is 6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol.

What is the SMILES notation for 6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol?

The canonical SMILES for 6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol is C=CCc1ccc2c(c1)/C(=C/CCN1CCC3(c4ccc(Cl)cc4)CC3(O)C1)c1cccnc1CO2.

What is the InChIKey of 6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol?

The InChIKey is RNOYXPJRCXGCOH-JRXWSOMVSA-N. The full InChI is InChI=1S/C31H31ClN2O2/c1-2-5-22-8-13-29-27(18-22)25(26-6-3-15-33-28(26)19-36-29)7-4-16-34-17-14-30(20-31(30,35)21-34)23-9-11-24(32)12-10-23/h2-3,6-13,15,18,35H,1,4-5,14,16-17,19-21H2/b25-7+.

What are the key properties of 6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol?

6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol has a molecular weight of 499.05 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-3-[(3E)-3-(9-prop-2-enyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-3-azabicyclo[4.1.0]heptan-1-ol is sourced from PubChem (CID 89129637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).