(1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C26H17BrFN3O3 — CID 124787982

About (1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 124787982) has the molecular formula C26H17BrFN3O3 and a molecular weight of 518.34 g/mol. Its IUPAC name is (1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 124787982
• Molecular Formula: C26H17BrFN3O3
• Molecular Weight: 518.34 g/mol
• Exact Mass: 517.04
• IUPAC Name: (1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12
• InChI: InChI=1S/C26H17BrFN3O3/c27-16-5-3-6-18(12-16)30-25(33)20-21(26(30)34)23(24(32)14-8-10-17(28)11-9-14)31-22(20)19-7-2-1-4-15(19)13-29-31/h1-13,20-23H/t20-,21-,22-,23+/m1/s1
• InChIKey: HCBVGBNZAHTBGD-ODAXIHTASA-N
• XLogP: 4.35
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.34
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
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 (1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 124787982) is (1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[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,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12.

What is the InChIKey of (1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is HCBVGBNZAHTBGD-ODAXIHTASA-N. The full InChI is InChI=1S/C26H17BrFN3O3/c27-16-5-3-6-18(12-16)30-25(33)20-21(26(30)34)23(24(32)14-8-10-17(28)11-9-14)31-22(20)19-7-2-1-4-15(19)13-29-31/h1-13,20-23H/t20-,21-,22-,23+/m1/s1.

What are the key properties of (1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 518.34 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 124787982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).