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

C29H22BrN3O6 — CID 98456082

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

(10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-methyl-4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 98456082) has the molecular formula C29H22BrN3O6 and a molecular weight of 588.41 g/mol. Its IUPAC name is (10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-methyl-4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-methyl-4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 98456082
• Molecular Formula: C29H22BrN3O6
• Molecular Weight: 588.41 g/mol
• Exact Mass: 587.07
• IUPAC Name: (10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-methyl-4-nitrophenyl)-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(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N23)cc1Br
• InChI: InChI=1S/C29H22BrN3O6/c1-15-13-18(33(37)38)9-11-20(15)32-28(35)24-22-10-7-16-5-3-4-6-21(16)31(22)26(25(24)29(32)36)27(34)17-8-12-23(39-2)19(30)14-17/h3-14,22,24-26H,1-2H3/t22-,24-,25+,26-/m0/s1
• InChIKey: OVECCIZGBGVJJX-MNPUUQGPSA-N
• XLogP: 4.95
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.41
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-methyl-4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 98456082) is (10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-methyl-4-nitrophenyl)-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 (10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-methyl-4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-methyl-4-nitrophenyl)-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(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N23)cc1Br.

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

The InChIKey is OVECCIZGBGVJJX-MNPUUQGPSA-N. The full InChI is InChI=1S/C29H22BrN3O6/c1-15-13-18(33(37)38)9-11-20(15)32-28(35)24-22-10-7-16-5-3-4-6-21(16)31(22)26(25(24)29(32)36)27(34)17-8-12-23(39-2)19(30)14-17/h3-14,22,24-26H,1-2H3/t22-,24-,25+,26-/m0/s1.

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

(10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-methyl-4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 588.41 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-methyl-4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 98456082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).