3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C29H27ClN4O — CID 20912041

About 3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 20912041) has the molecular formula C29H27ClN4O and a molecular weight of 483.02 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• PubChem CID: 20912041
• Molecular Formula: C29H27ClN4O
• Molecular Weight: 483.02 g/mol
• Exact Mass: 482.19
• IUPAC Name: 3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• SMILES: CCn1c2ccccc2c2cc(NC(=O)c3nc(-c4ccc(Cl)cc4)n4c3CCCCC4)ccc21
• InChI: InChI=1S/C29H27ClN4O/c1-2-33-24-9-6-5-8-22(24)23-18-21(15-16-25(23)33)31-29(35)27-26-10-4-3-7-17-34(26)28(32-27)19-11-13-20(30)14-12-19/h5-6,8-9,11-16,18H,2-4,7,10,17H2,1H3,(H,31,35)
• InChIKey: FVTJCRHCDHEMIU-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 51.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.02
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The IUPAC name of 3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 20912041) is 3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

What is the SMILES notation for 3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The canonical SMILES for 3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CCn1c2ccccc2c2cc(NC(=O)c3nc(-c4ccc(Cl)cc4)n4c3CCCCC4)ccc21.

What is the InChIKey of 3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The InChIKey is FVTJCRHCDHEMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O/c1-2-33-24-9-6-5-8-22(24)23-18-21(15-16-25(23)33)31-29(35)27-26-10-4-3-7-17-34(26)28(32-27)19-11-13-20(30)14-12-19/h5-6,8-9,11-16,18H,2-4,7,10,17H2,1H3,(H,31,35).

What are the key properties of 3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 483.02 g/mol, XLogP of 7.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 20912041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).