(10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C29H21BrN2O6 — CID 124824611

About (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 124824611) has the molecular formula C29H21BrN2O6 and a molecular weight of 573.40 g/mol. Its IUPAC name is (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 124824611
• Molecular Formula: C29H21BrN2O6
• Molecular Weight: 573.40 g/mol
• Exact Mass: 572.06
• IUPAC Name: (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N32)cc1Br
• InChI: InChI=1S/C29H21BrN2O6/c1-36-21-10-7-16(12-18(21)30)27(33)26-25-24(20-9-6-15-4-2-3-5-19(15)32(20)26)28(34)31(29(25)35)17-8-11-22-23(13-17)38-14-37-22/h2-13,20,24-26H,14H2,1H3/t20-,24+,25-,26+/m1/s1
• InChIKey: NCQGEQGVGUUZIG-ZFILCQGISA-N
• XLogP: 4.46
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.40
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 124824611) is (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

What is the SMILES notation for (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N32)cc1Br.

What is the InChIKey of (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is NCQGEQGVGUUZIG-ZFILCQGISA-N. The full InChI is InChI=1S/C29H21BrN2O6/c1-36-21-10-7-16(12-18(21)30)27(33)26-25-24(20-9-6-15-4-2-3-5-19(15)32(20)26)28(34)31(29(25)35)17-8-11-22-23(13-17)38-14-37-22/h2-13,20,24-26H,14H2,1H3/t20-,24+,25-,26+/m1/s1.

What are the key properties of (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

(10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 573.40 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11R,15R,16S)-13-(1,3-benzodioxol-5-yl)-16-(3-bromo-4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 124824611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).