13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

C27H19ClN4O5 — CID 3720062

About 13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (PubChem CID 3720062) has the molecular formula C27H19ClN4O5 and a molecular weight of 514.93 g/mol. Its IUPAC name is 13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide.

Molecular Properties

• Compound Name: 13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• PubChem CID: 3720062
• Molecular Formula: C27H19ClN4O5
• Molecular Weight: 514.93 g/mol
• Exact Mass: 514.10
• IUPAC Name: 13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)C1C2C(=O)N(c3ccccc3Cl)C(=O)C2C2C=Cc3ccccc3N21
• InChI: InChI=1S/C27H19ClN4O5/c28-18-6-2-4-8-20(18)31-26(34)22-21-14-9-15-5-1-3-7-19(15)30(21)24(23(22)27(31)35)25(33)29-16-10-12-17(13-11-16)32(36)37/h1-14,21-24H,(H,29,33)
• InChIKey: OFSSHTWKXANFPL-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.93
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The IUPAC name of 13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (CID 3720062) is 13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide.

What is the SMILES notation for 13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The canonical SMILES for 13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)C1C2C(=O)N(c3ccccc3Cl)C(=O)C2C2C=Cc3ccccc3N21.

What is the InChIKey of 13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The InChIKey is OFSSHTWKXANFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O5/c28-18-6-2-4-8-20(18)31-26(34)22-21-14-9-15-5-1-3-7-19(15)30(21)24(23(22)27(31)35)25(33)29-16-10-12-17(13-11-16)32(36)37/h1-14,21-24H,(H,29,33).

What are the key properties of 13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide has a molecular weight of 514.93 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is sourced from PubChem (CID 3720062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).