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

C36H28N2O5 — CID 124894682

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

benzhydryl (10R,11R,15S,16R)-13-(4-acetylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (PubChem CID 124894682) has the molecular formula C36H28N2O5 and a molecular weight of 568.63 g/mol. Its IUPAC name is benzhydryl (10R,11R,15S,16R)-13-(4-acetylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (10R,11R,15S,16R)-13-(4-acetylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• PubChem CID: 124894682
• Molecular Formula: C36H28N2O5
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.20
• IUPAC Name: benzhydryl (10R,11R,15S,16R)-13-(4-acetylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• SMILES: CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2c4ccccc4C=C[C@H]32)cc1
• InChI: InChI=1S/C36H28N2O5/c1-22(39)23-16-19-27(20-17-23)37-34(40)30-29-21-18-24-10-8-9-15-28(24)38(29)32(31(30)35(37)41)36(42)43-33(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-21,29-33H,1H3/t29-,30+,31+,32-/m1/s1
• InChIKey: QAIQSRWHUWUWMC-OKDNLZPVSA-N
• XLogP: 5.61
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	5.61
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 benzhydryl (10R,11R,15S,16R)-13-(4-acetylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

The IUPAC name of benzhydryl (10R,11R,15S,16R)-13-(4-acetylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (CID 124894682) is benzhydryl (10R,11R,15S,16R)-13-(4-acetylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate.

What is the SMILES notation for benzhydryl (10R,11R,15S,16R)-13-(4-acetylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

The canonical SMILES for benzhydryl (10R,11R,15S,16R)-13-(4-acetylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2c4ccccc4C=C[C@H]32)cc1.

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

The InChIKey is QAIQSRWHUWUWMC-OKDNLZPVSA-N. The full InChI is InChI=1S/C36H28N2O5/c1-22(39)23-16-19-27(20-17-23)37-34(40)30-29-21-18-24-10-8-9-15-28(24)38(29)32(31(30)35(37)41)36(42)43-33(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-21,29-33H,1H3/t29-,30+,31+,32-/m1/s1.

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

benzhydryl (10R,11R,15S,16R)-13-(4-acetylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate has a molecular weight of 568.63 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (10R,11R,15S,16R)-13-(4-acetylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is sourced from PubChem (CID 124894682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).