(10R,11R,15S,16R)-13-(4-acetylphenyl)-16-(4-bromobenzoyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C29H20BrClN2O4 — CID 124828526

About (10R,11R,15S,16R)-13-(4-acetylphenyl)-16-(4-bromobenzoyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11R,15S,16R)-13-(4-acetylphenyl)-16-(4-bromobenzoyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 124828526) has the molecular formula C29H20BrClN2O4 and a molecular weight of 575.85 g/mol. Its IUPAC name is (10R,11R,15S,16R)-13-(4-acetylphenyl)-16-(4-bromobenzoyl)-4-chloro-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,15S,16R)-13-(4-acetylphenyl)-16-(4-bromobenzoyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 124828526
• Molecular Formula: C29H20BrClN2O4
• Molecular Weight: 575.85 g/mol
• Exact Mass: 574.03
• IUPAC Name: (10R,11R,15S,16R)-13-(4-acetylphenyl)-16-(4-bromobenzoyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)c2ccc(Br)cc2)N2c4cc(Cl)ccc4C=C[C@H]32)cc1
• InChI: InChI=1S/C29H20BrClN2O4/c1-15(34)16-5-11-21(12-6-16)32-28(36)24-22-13-7-17-4-10-20(31)14-23(17)33(22)26(25(24)29(32)37)27(35)18-2-8-19(30)9-3-18/h2-14,22,24-26H,1H3/t22-,24+,25+,26-/m1/s1
• InChIKey: PNOPCPDNSPWTHP-HMNRDNJPSA-N
• XLogP: 5.58
• TPSA: 74.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.85
LogP ≤ 5	5.58
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 (10R,11R,15S,16R)-13-(4-acetylphenyl)-16-(4-bromobenzoyl)-4-chloro-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,15S,16R)-13-(4-acetylphenyl)-16-(4-bromobenzoyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 124828526) is (10R,11R,15S,16R)-13-(4-acetylphenyl)-16-(4-bromobenzoyl)-4-chloro-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,15S,16R)-13-(4-acetylphenyl)-16-(4-bromobenzoyl)-4-chloro-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,15S,16R)-13-(4-acetylphenyl)-16-(4-bromobenzoyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)c2ccc(Br)cc2)N2c4cc(Cl)ccc4C=C[C@H]32)cc1.

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

The InChIKey is PNOPCPDNSPWTHP-HMNRDNJPSA-N. The full InChI is InChI=1S/C29H20BrClN2O4/c1-15(34)16-5-11-21(12-6-16)32-28(36)24-22-13-7-17-4-10-20(31)14-23(17)33(22)26(25(24)29(32)37)27(35)18-2-8-19(30)9-3-18/h2-14,22,24-26H,1H3/t22-,24+,25+,26-/m1/s1.

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

(10R,11R,15S,16R)-13-(4-acetylphenyl)-16-(4-bromobenzoyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 575.85 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11R,15S,16R)-13-(4-acetylphenyl)-16-(4-bromobenzoyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 124828526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).