(1R,11S,12R,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C27H17Cl2N3O5 — CID 98148884

About (1R,11S,12R,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1R,11S,12R,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98148884) has the molecular formula C27H17Cl2N3O5 and a molecular weight of 534.36 g/mol. Its IUPAC name is (1R,11S,12R,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-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,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 98148884
• Molecular Formula: C27H17Cl2N3O5
• Molecular Weight: 534.36 g/mol
• Exact Mass: 533.05
• IUPAC Name: (1R,11S,12R,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C27H17Cl2N3O5/c28-16-8-9-20(19(29)13-16)31-26(34)21-22(27(31)35)24(25(33)15-5-3-6-17(12-15)32(36)37)30-11-10-14-4-1-2-7-18(14)23(21)30/h1-13,21-24H/t21-,22+,23-,24-/m0/s1
• InChIKey: DUONHBGHQMEVTO-KIHHCIJBSA-N
• XLogP: 5.30
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.36
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
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 (1R,11S,12R,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-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,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98148884) is (1R,11S,12R,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-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,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-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,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12.

What is the InChIKey of (1R,11S,12R,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is DUONHBGHQMEVTO-KIHHCIJBSA-N. The full InChI is InChI=1S/C27H17Cl2N3O5/c28-16-8-9-20(19(29)13-16)31-26(34)21-22(27(31)35)24(25(33)15-5-3-6-17(12-15)32(36)37)30-11-10-14-4-1-2-7-18(14)23(21)30/h1-13,21-24H/t21-,22+,23-,24-/m0/s1.

What are the key properties of (1R,11S,12R,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1R,11S,12R,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 534.36 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 98148884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).