[(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate

C35H28F3N3O6 — CID 163235107

About [(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate

[(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate (PubChem CID 163235107) has the molecular formula C35H28F3N3O6 and a molecular weight of 643.62 g/mol. Its IUPAC name is [(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate
• PubChem CID: 163235107
• Molecular Formula: C35H28F3N3O6
• Molecular Weight: 643.62 g/mol
• Exact Mass: 643.19
• IUPAC Name: [(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate
• SMILES: C[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12
• InChI: InChI=1S/C35H28F3N3O6/c1-20-12-13-29(47-35(45)22-10-6-3-7-11-22)28-18-40(20)34(44)30-32(46-19-21-8-4-2-5-9-21)31(42)25(17-41(28)30)33(43)39-16-24-26(37)14-23(36)15-27(24)38/h2-15,17,20,28-29H,16,18-19H2,1H3,(H,39,43)/t20-,28+,29+/m0/s1
• InChIKey: CPTUSRVFENRKCC-XYQOHPTNSA-N
• XLogP: 4.96
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate?

The IUPAC name of [(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate (CID 163235107) is [(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate.

What is the SMILES notation for [(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate?

The canonical SMILES for [(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate is C[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12.

What is the InChIKey of [(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate?

The InChIKey is CPTUSRVFENRKCC-XYQOHPTNSA-N. The full InChI is InChI=1S/C35H28F3N3O6/c1-20-12-13-29(47-35(45)22-10-6-3-7-11-22)28-18-40(20)34(44)30-32(46-19-21-8-4-2-5-9-21)31(42)25(17-41(28)30)33(43)39-16-24-26(37)14-23(36)15-27(24)38/h2-15,17,20,28-29H,16,18-19H2,1H3,(H,39,43)/t20-,28+,29+/m0/s1.

What are the key properties of [(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate?

[(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate has a molecular weight of 643.62 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate is sourced from PubChem (CID 163235107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).