N-cyclooctyl-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

C34H33FN4O3 — CID 95373648

About N-cyclooctyl-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-cyclooctyl-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 95373648) has the molecular formula C34H33FN4O3 and a molecular weight of 564.66 g/mol. Its IUPAC name is N-cyclooctyl-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-cyclooctyl-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: 95373648
• Molecular Formula: C34H33FN4O3
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.25
• IUPAC Name: N-cyclooctyl-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(NC1CCCCCCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C1=O
• InChI: InChI=1S/C34H33FN4O3/c35-22-18-16-21(17-19-22)31-30-26(24-12-6-8-14-27(24)37-30)20-29-33(41)39(34(42)38(29)31)28-15-9-7-13-25(28)32(40)36-23-10-4-2-1-3-5-11-23/h6-9,12-19,23,29,31,37H,1-5,10-11,20H2,(H,36,40)/t29-,31+/m0/s1
• InChIKey: ODWCHDUQYQLXJP-IGYGKHONSA-N
• XLogP: 6.63
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	6.63
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-cyclooctyl-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-cyclooctyl-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 95373648) is N-cyclooctyl-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-cyclooctyl-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-cyclooctyl-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(NC1CCCCCCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C1=O.

What is the InChIKey of N-cyclooctyl-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 ODWCHDUQYQLXJP-IGYGKHONSA-N. The full InChI is InChI=1S/C34H33FN4O3/c35-22-18-16-21(17-19-22)31-30-26(24-12-6-8-14-27(24)37-30)20-29-33(41)39(34(42)38(29)31)28-15-9-7-13-25(28)32(40)36-23-10-4-2-1-3-5-11-23/h6-9,12-19,23,29,31,37H,1-5,10-11,20H2,(H,36,40)/t29-,31+/m0/s1.

What are the key properties of N-cyclooctyl-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-cyclooctyl-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 564.66 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-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 95373648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).