3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione

C31H21ClN2O3 — CID 3512784

About 3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione

3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione (PubChem CID 3512784) has the molecular formula C31H21ClN2O3 and a molecular weight of 504.97 g/mol. Its IUPAC name is 3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione.

Molecular Properties

• Compound Name: 3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione
• PubChem CID: 3512784
• Molecular Formula: C31H21ClN2O3
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.12
• IUPAC Name: 3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione
• SMILES: O=C(c1ccccc1)C1C2C(=O)N(c3ccc(Cl)cc3)C(=O)C2C2C=Cc3c(ccc4ccccc34)N21
• InChI: InChI=1S/C31H21ClN2O3/c32-20-11-13-21(14-12-20)33-30(36)26-25-17-15-23-22-9-5-4-6-18(22)10-16-24(23)34(25)28(27(26)31(33)37)29(35)19-7-2-1-3-8-19/h1-17,25-28H
• InChIKey: FMZOGQKQJMWMSG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione?

The IUPAC name of 3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione (CID 3512784) is 3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione.

What is the SMILES notation for 3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione?

The canonical SMILES for 3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione is O=C(c1ccccc1)C1C2C(=O)N(c3ccc(Cl)cc3)C(=O)C2C2C=Cc3c(ccc4ccccc34)N21.

What is the InChIKey of 3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione?

The InChIKey is FMZOGQKQJMWMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN2O3/c32-20-11-13-21(14-12-20)33-30(36)26-25-17-15-23-22-9-5-4-6-18(22)10-16-24(23)34(25)28(27(26)31(33)37)29(35)19-7-2-1-3-8-19/h1-17,25-28H.

What are the key properties of 3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione?

3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione has a molecular weight of 504.97 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione is sourced from PubChem (CID 3512784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).