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

C27H18ClFN2O3 — CID 6356628

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

(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 6356628) has the molecular formula C27H18ClFN2O3 and a molecular weight of 472.90 g/mol. Its IUPAC name is (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 6356628
• Molecular Formula: C27H18ClFN2O3
• Molecular Weight: 472.90 g/mol
• Exact Mass: 472.10
• IUPAC Name: (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-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)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C27H18ClFN2O3/c28-17-7-5-16(6-8-17)25(32)24-22-21(23-20-4-2-1-3-15(20)13-14-30(23)24)26(33)31(27(22)34)19-11-9-18(29)10-12-19/h1-14,21-24H/t21-,22+,23+,24-/m0/s1
• InChIKey: CCKSYWZLYQIORF-KEZOAJOQSA-N
• XLogP: 4.88
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.90
LogP ≤ 5	4.88
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 (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 6356628) is (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-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 (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-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)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12.

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

The InChIKey is CCKSYWZLYQIORF-KEZOAJOQSA-N. The full InChI is InChI=1S/C27H18ClFN2O3/c28-17-7-5-16(6-8-17)25(32)24-22-21(23-20-4-2-1-3-15(20)13-14-30(23)24)26(33)31(27(22)34)19-11-9-18(29)10-12-19/h1-14,21-24H/t21-,22+,23+,24-/m0/s1.

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

(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-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 472.90 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-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 6356628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).