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

C29H21BrN2O5 — CID 6556204

About (1S,11S,12R,16S)-11-(4-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 6556204) has the molecular formula C29H21BrN2O5 and a molecular weight of 557.40 g/mol. Its IUPAC name is (1S,11S,12R,16S)-11-(4-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 6556204
• Molecular Formula: C29H21BrN2O5
• Molecular Weight: 557.40 g/mol
• Exact Mass: 556.06
• IUPAC Name: (1S,11S,12R,16S)-11-(4-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C29H21BrN2O5/c30-18-7-5-17(6-8-18)27(33)26-24-23(25-20-4-2-1-3-16(20)11-12-31(25)26)28(34)32(29(24)35)19-9-10-21-22(15-19)37-14-13-36-21/h1-12,15,23-26H,13-14H2/t23-,24+,25+,26-/m0/s1
• InChIKey: UMVXMLNBWBDDBL-QUMGSSFMSA-N
• XLogP: 4.62
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.40
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 6556204) is (1S,11S,12R,16S)-11-(4-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12.

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

The InChIKey is UMVXMLNBWBDDBL-QUMGSSFMSA-N. The full InChI is InChI=1S/C29H21BrN2O5/c30-18-7-5-17(6-8-18)27(33)26-24-23(25-20-4-2-1-3-16(20)11-12-31(25)26)28(34)32(29(24)35)19-9-10-21-22(15-19)37-14-13-36-21/h1-12,15,23-26H,13-14H2/t23-,24+,25+,26-/m0/s1.

What are the key properties of (1S,11S,12R,16S)-11-(4-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 557.40 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16S)-11-(4-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 6556204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).