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

C28H22ClN3O4 — CID 3740707

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

N-(4-chlorophenyl)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (PubChem CID 3740707) has the molecular formula C28H22ClN3O4 and a molecular weight of 499.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-13-(4-methoxyphenyl)-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: N-(4-chlorophenyl)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• PubChem CID: 3740707
• Molecular Formula: C28H22ClN3O4
• Molecular Weight: 499.95 g/mol
• Exact Mass: 499.13
• IUPAC Name: N-(4-chlorophenyl)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• SMILES: COc1ccc(N2C(=O)C3C(C2=O)C(C(=O)Nc2ccc(Cl)cc2)N2c4ccccc4C=CC32)cc1
• InChI: InChI=1S/C28H22ClN3O4/c1-36-20-13-11-19(12-14-20)31-27(34)23-22-15-6-16-4-2-3-5-21(16)32(22)25(24(23)28(31)35)26(33)30-18-9-7-17(29)8-10-18/h2-15,22-25H,1H3,(H,30,33)
• InChIKey: IICKGZRBPGMZNT-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.95
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-13-(4-methoxyphenyl)-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 N-(4-chlorophenyl)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (CID 3740707) is N-(4-chlorophenyl)-13-(4-methoxyphenyl)-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 N-(4-chlorophenyl)-13-(4-methoxyphenyl)-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 N-(4-chlorophenyl)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is COc1ccc(N2C(=O)C3C(C2=O)C(C(=O)Nc2ccc(Cl)cc2)N2c4ccccc4C=CC32)cc1.

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

The InChIKey is IICKGZRBPGMZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O4/c1-36-20-13-11-19(12-14-20)31-27(34)23-22-15-6-16-4-2-3-5-21(16)32(22)25(24(23)28(31)35)26(33)30-18-9-7-17(29)8-10-18/h2-15,22-25H,1H3,(H,30,33).

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

N-(4-chlorophenyl)-13-(4-methoxyphenyl)-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 499.95 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-13-(4-methoxyphenyl)-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 3740707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).