N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

C32H22F2N4O3 — CID 95372709

About N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide (PubChem CID 95372709) has the molecular formula C32H22F2N4O3 and a molecular weight of 548.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• PubChem CID: 95372709
• Molecular Formula: C32H22F2N4O3
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.17
• IUPAC Name: N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• SMILES: O=C(Nc1ccc(F)cc1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C1=O
• InChI: InChI=1S/C32H22F2N4O3/c33-19-11-9-18(10-12-19)29-28-24(22-5-1-3-7-25(22)36-28)17-27-31(40)38(32(41)37(27)29)26-8-4-2-6-23(26)30(39)35-21-15-13-20(34)14-16-21/h1-16,27,29,36H,17H2,(H,35,39)/t27-,29+/m0/s1
• InChIKey: FYSXNGNTPAPILU-LMSSTIIKSA-N
• XLogP: 6.18
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?

The IUPAC name of N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide (CID 95372709) is N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?

The canonical SMILES for N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide is O=C(Nc1ccc(F)cc1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C1=O.

What is the InChIKey of N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?

The InChIKey is FYSXNGNTPAPILU-LMSSTIIKSA-N. The full InChI is InChI=1S/C32H22F2N4O3/c33-19-11-9-18(10-12-19)29-28-24(22-5-1-3-7-25(22)36-28)17-27-31(40)38(32(41)37(27)29)26-8-4-2-6-23(26)30(39)35-21-15-13-20(34)14-16-21/h1-16,27,29,36H,17H2,(H,35,39)/t27-,29+/m0/s1.

What are the key properties of N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?

N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide has a molecular weight of 548.55 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide is sourced from PubChem (CID 95372709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).