benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate

C34H25FN2O4 — CID 98148524

About benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate

benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate (PubChem CID 98148524) has the molecular formula C34H25FN2O4 and a molecular weight of 544.58 g/mol. Its IUPAC name is benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
• PubChem CID: 98148524
• Molecular Formula: C34H25FN2O4
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.18
• IUPAC Name: benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
• SMILES: O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C34H25FN2O4/c35-24-15-17-25(18-16-24)37-32(38)27-28(33(37)39)30(36-20-19-21-9-7-8-14-26(21)29(27)36)34(40)41-31(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-20,27-31H/t27-,28+,29-,30-/m0/s1
• InChIKey: HWLZFNGKLIGLMZ-XJYHXZFBSA-N
• XLogP: 5.67
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	5.67
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 benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?

The IUPAC name of benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate (CID 98148524) is benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate.

What is the SMILES notation for benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?

The canonical SMILES for benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12.

What is the InChIKey of benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?

The InChIKey is HWLZFNGKLIGLMZ-XJYHXZFBSA-N. The full InChI is InChI=1S/C34H25FN2O4/c35-24-15-17-25(18-16-24)37-32(38)27-28(33(37)39)30(36-20-19-21-9-7-8-14-26(21)29(27)36)34(40)41-31(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-20,27-31H/t27-,28+,29-,30-/m0/s1.

What are the key properties of benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?

benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate has a molecular weight of 544.58 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (1R,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate is sourced from PubChem (CID 98148524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).