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

C35H29FN4O4 — CID 95374316

About N-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-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-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-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 95374316) has the molecular formula C35H29FN4O4 and a molecular weight of 588.64 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-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-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-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: 95374316
• Molecular Formula: C35H29FN4O4
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.22
• IUPAC Name: N-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-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: COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCCc4ccccc4F)C(=O)N23)cc1
• InChI: InChI=1S/C35H29FN4O4/c1-44-23-16-14-22(15-17-23)32-31-26(24-9-3-6-12-28(24)38-31)20-30-34(42)40(35(43)39(30)32)29-13-7-4-10-25(29)33(41)37-19-18-21-8-2-5-11-27(21)36/h2-17,30,32,38H,18-20H2,1H3,(H,37,41)/t30-,32-/m0/s1
• InChIKey: MPSNOANQJNACJH-CDZUIXILSA-N
• XLogP: 5.77
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	5.77
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': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-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-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-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 95374316) is N-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-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-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-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-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-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 COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCCc4ccccc4F)C(=O)N23)cc1.

What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-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 MPSNOANQJNACJH-CDZUIXILSA-N. The full InChI is InChI=1S/C35H29FN4O4/c1-44-23-16-14-22(15-17-23)32-31-26(24-9-3-6-12-28(24)38-31)20-30-34(42)40(35(43)39(30)32)29-13-7-4-10-25(29)33(41)37-19-18-21-8-2-5-11-27(21)36/h2-17,30,32,38H,18-20H2,1H3,(H,37,41)/t30-,32-/m0/s1.

What are the key properties of N-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-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-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-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 588.64 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-fluorophenyl)ethyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-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 95374316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).