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

C27H17Cl2FN2O3 — CID 40964589

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

(1R,11S,12R,16S)-11-(2,4-dichlorobenzoyl)-14-(2-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 40964589) has the molecular formula C27H17Cl2FN2O3 and a molecular weight of 507.35 g/mol. Its IUPAC name is (1R,11S,12R,16S)-11-(2,4-dichlorobenzoyl)-14-(2-fluorophenyl)-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)-11-(2,4-dichlorobenzoyl)-14-(2-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 40964589
• Molecular Formula: C27H17Cl2FN2O3
• Molecular Weight: 507.35 g/mol
• Exact Mass: 506.06
• IUPAC Name: (1R,11S,12R,16S)-11-(2,4-dichlorobenzoyl)-14-(2-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C27H17Cl2FN2O3/c28-15-9-10-17(18(29)13-15)25(33)24-22-21(23-16-6-2-1-5-14(16)11-12-31(23)24)26(34)32(27(22)35)20-8-4-3-7-19(20)30/h1-13,21-24H/t21-,22+,23-,24-/m0/s1
• InChIKey: ITVBOBTXRAQHTO-KIHHCIJBSA-N
• XLogP: 5.53
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.35
LogP ≤ 5	5.53
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,16S)-11-(2,4-dichlorobenzoyl)-14-(2-fluorophenyl)-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)-11-(2,4-dichlorobenzoyl)-14-(2-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 40964589) is (1R,11S,12R,16S)-11-(2,4-dichlorobenzoyl)-14-(2-fluorophenyl)-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)-11-(2,4-dichlorobenzoyl)-14-(2-fluorophenyl)-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)-11-(2,4-dichlorobenzoyl)-14-(2-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12.

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

The InChIKey is ITVBOBTXRAQHTO-KIHHCIJBSA-N. The full InChI is InChI=1S/C27H17Cl2FN2O3/c28-15-9-10-17(18(29)13-15)25(33)24-22-21(23-16-6-2-1-5-14(16)11-12-31(23)24)26(34)32(27(22)35)20-8-4-3-7-19(20)30/h1-13,21-24H/t21-,22+,23-,24-/m0/s1.

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

(1R,11S,12R,16S)-11-(2,4-dichlorobenzoyl)-14-(2-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 507.35 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16S)-11-(2,4-dichlorobenzoyl)-14-(2-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 40964589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).