4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide

C31H21FN2O3 — CID 1292911

About 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide

4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide (PubChem CID 1292911) has the molecular formula C31H21FN2O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide
• PubChem CID: 1292911
• Molecular Formula: C31H21FN2O3
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.15
• IUPAC Name: 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide
• SMILES: O=C(Nc1ccc(F)cc1)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1
• InChI: InChI=1S/C31H21FN2O3/c32-18-11-13-19(14-12-18)33-29(35)17-9-15-20(16-10-17)34-30(36)27-25-21-5-1-2-6-22(21)26(28(27)31(34)37)24-8-4-3-7-23(24)25/h1-16,25-28H,(H,33,35)/t25?,26?,27-,28-/m1/s1
• InChIKey: YZHQSJJXUFYLKT-XQOSCOKLSA-N
• XLogP: 5.47
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide?

The IUPAC name of 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide (CID 1292911) is 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide.

What is the SMILES notation for 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide?

The canonical SMILES for 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide is O=C(Nc1ccc(F)cc1)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1.

What is the InChIKey of 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide?

The InChIKey is YZHQSJJXUFYLKT-XQOSCOKLSA-N. The full InChI is InChI=1S/C31H21FN2O3/c32-18-11-13-19(14-12-18)33-29(35)17-9-15-20(16-10-17)34-30(36)27-25-21-5-1-2-6-22(21)26(28(27)31(34)37)24-8-4-3-7-23(24)25/h1-16,25-28H,(H,33,35)/t25?,26?,27-,28-/m1/s1.

What are the key properties of 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide?

4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide has a molecular weight of 488.52 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 1292911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).