2-[(10S,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]-N-(2-methoxyethyl)benzamide

C29H25FN4O4 — CID 40825593

About 2-[(10S,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]-N-(2-methoxyethyl)benzamide

2-[(10S,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]-N-(2-methoxyethyl)benzamide (PubChem CID 40825593) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 g/mol. Its IUPAC name is 2-[(10S,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]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 2-[(10S,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]-N-(2-methoxyethyl)benzamide
• PubChem CID: 40825593
• Molecular Formula: C29H25FN4O4
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.19
• IUPAC Name: 2-[(10S,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]-N-(2-methoxyethyl)benzamide
• SMILES: COCCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C1=O
• InChI: InChI=1S/C29H25FN4O4/c1-38-15-14-31-27(35)20-7-3-5-9-23(20)34-28(36)24-16-21-19-6-2-4-8-22(19)32-25(21)26(33(24)29(34)37)17-10-12-18(30)13-11-17/h2-13,24,26,32H,14-16H2,1H3,(H,31,35)/t24-,26-/m0/s1
• InChIKey: VJULYHOPFXCMAY-AHWVRZQESA-N
• XLogP: 4.17
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(10S,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]-N-(2-methoxyethyl)benzamide?

The IUPAC name of 2-[(10S,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]-N-(2-methoxyethyl)benzamide (CID 40825593) is 2-[(10S,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]-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 2-[(10S,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]-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 2-[(10S,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]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C1=O.

What is the InChIKey of 2-[(10S,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]-N-(2-methoxyethyl)benzamide?

The InChIKey is VJULYHOPFXCMAY-AHWVRZQESA-N. The full InChI is InChI=1S/C29H25FN4O4/c1-38-15-14-31-27(35)20-7-3-5-9-23(20)34-28(36)24-16-21-19-6-2-4-8-22(19)32-25(21)26(33(24)29(34)37)17-10-12-18(30)13-11-17/h2-13,24,26,32H,14-16H2,1H3,(H,31,35)/t24-,26-/m0/s1.

What are the key properties of 2-[(10S,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]-N-(2-methoxyethyl)benzamide?

2-[(10S,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]-N-(2-methoxyethyl)benzamide has a molecular weight of 512.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10S,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]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 40825593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).