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

C28H21BrN2O4 — CID 98453750

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

(1S,11R,12S,16S)-14-(4-bromophenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98453750) has the molecular formula C28H21BrN2O4 and a molecular weight of 529.39 g/mol. Its IUPAC name is (1S,11R,12S,16S)-14-(4-bromophenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1S,11R,12S,16S)-14-(4-bromophenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 98453750
• Molecular Formula: C28H21BrN2O4
• Molecular Weight: 529.39 g/mol
• Exact Mass: 528.07
• IUPAC Name: (1S,11R,12S,16S)-14-(4-bromophenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1
• InChI: InChI=1S/C28H21BrN2O4/c1-35-20-12-6-17(7-13-20)26(32)25-23-22(24-21-5-3-2-4-16(21)14-15-30(24)25)27(33)31(28(23)34)19-10-8-18(29)9-11-19/h2-15,22-25H,1H3/t22-,23-,24+,25+/m0/s1
• InChIKey: AQJVLBHXEAPHRD-CXSMSNRLSA-N
• XLogP: 4.86
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.39
LogP ≤ 5	4.86
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,11R,12S,16S)-14-(4-bromophenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1S,11R,12S,16S)-14-(4-bromophenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98453750) is (1S,11R,12S,16S)-14-(4-bromophenyl)-11-(4-methoxybenzoyl)-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,11R,12S,16S)-14-(4-bromophenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11R,12S,16S)-14-(4-bromophenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1.

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

The InChIKey is AQJVLBHXEAPHRD-CXSMSNRLSA-N. The full InChI is InChI=1S/C28H21BrN2O4/c1-35-20-12-6-17(7-13-20)26(32)25-23-22(24-21-5-3-2-4-16(21)14-15-30(24)25)27(33)31(28(23)34)19-10-8-18(29)9-11-19/h2-15,22-25H,1H3/t22-,23-,24+,25+/m0/s1.

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

(1S,11R,12S,16S)-14-(4-bromophenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 529.39 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R,12S,16S)-14-(4-bromophenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 98453750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).