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

C27H18BrClN2O3 — CID 98452595

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

(1R,11R,12S,16S)-14-(3-bromophenyl)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98452595) has the molecular formula C27H18BrClN2O3 and a molecular weight of 533.81 g/mol. Its IUPAC name is (1R,11R,12S,16S)-14-(3-bromophenyl)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1R,11R,12S,16S)-14-(3-bromophenyl)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 98452595
• Molecular Formula: C27H18BrClN2O3
• Molecular Weight: 533.81 g/mol
• Exact Mass: 532.02
• IUPAC Name: (1R,11R,12S,16S)-14-(3-bromophenyl)-11-(4-chlorobenzoyl)-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(c3cccc(Br)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C27H18BrClN2O3/c28-17-5-3-6-19(14-17)31-26(33)21-22(27(31)34)24(25(32)16-8-10-18(29)11-9-16)30-13-12-15-4-1-2-7-20(15)23(21)30/h1-14,21-24H/t21-,22-,23-,24+/m0/s1
• InChIKey: VCVFEXZMBGMCDS-NEWJYFPISA-N
• XLogP: 5.50
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.81
LogP ≤ 5	5.50
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,11R,12S,16S)-14-(3-bromophenyl)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1R,11R,12S,16S)-14-(3-bromophenyl)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98452595) is (1R,11R,12S,16S)-14-(3-bromophenyl)-11-(4-chlorobenzoyl)-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,11R,12S,16S)-14-(3-bromophenyl)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1R,11R,12S,16S)-14-(3-bromophenyl)-11-(4-chlorobenzoyl)-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(c3cccc(Br)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12.

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

The InChIKey is VCVFEXZMBGMCDS-NEWJYFPISA-N. The full InChI is InChI=1S/C27H18BrClN2O3/c28-17-5-3-6-19(14-17)31-26(33)21-22(27(31)34)24(25(32)16-8-10-18(29)11-9-16)30-13-12-15-4-1-2-7-20(15)23(21)30/h1-14,21-24H/t21-,22-,23-,24+/m0/s1.

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

(1R,11R,12S,16S)-14-(3-bromophenyl)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 533.81 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R,12S,16S)-14-(3-bromophenyl)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 98452595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).