(1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C28H21ClN2O3 — CID 98450923

About (1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98450923) has the molecular formula C28H21ClN2O3 and a molecular weight of 468.94 g/mol. Its IUPAC name is (1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 98450923
• Molecular Formula: C28H21ClN2O3
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.12
• IUPAC Name: (1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H21ClN2O3/c1-16-6-12-20(13-7-16)31-27(33)22-23(28(31)34)25(26(32)18-8-10-19(29)11-9-18)30-15-14-17-4-2-3-5-21(17)24(22)30/h2-15,22-25H,1H3/t22-,23-,24+,25+/m1/s1
• InChIKey: ARQAOKHKESWEHY-NGSHPTGOSA-N
• XLogP: 5.05
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	5.05
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 (1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98450923) is (1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for (1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of (1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is ARQAOKHKESWEHY-NGSHPTGOSA-N. The full InChI is InChI=1S/C28H21ClN2O3/c1-16-6-12-20(13-7-16)31-27(33)22-23(28(31)34)25(26(32)18-8-10-19(29)11-9-18)30-15-14-17-4-2-3-5-21(17)24(22)30/h2-15,22-25H,1H3/t22-,23-,24+,25+/m1/s1.

What are the key properties of (1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 468.94 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 98450923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).