(1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

C28H26F3N3O3 — CID 174304838

About (1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

(1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (PubChem CID 174304838) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is (1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
• PubChem CID: 174304838
• Molecular Formula: C28H26F3N3O3
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.19
• IUPAC Name: (1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
• SMILES: C[C@H]1C=CC[C@H]2CN1C(=O)C1=C(OCc3ccccc3)CC(C(=O)NCc3c(F)cc(F)cc3F)=CN12
• InChI: InChI=1S/C28H26F3N3O3/c1-17-6-5-9-21-15-33(17)28(36)26-25(37-16-18-7-3-2-4-8-18)10-19(14-34(21)26)27(35)32-13-22-23(30)11-20(29)12-24(22)31/h2-8,11-12,14,17,21H,9-10,13,15-16H2,1H3,(H,32,35)/t17-,21-/m0/s1
• InChIKey: QEUCVILHIOPJCQ-UWJYYQICSA-N
• XLogP: 4.30
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?

The IUPAC name of (1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (CID 174304838) is (1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.

What is the SMILES notation for (1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?

The canonical SMILES for (1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is C[C@H]1C=CC[C@H]2CN1C(=O)C1=C(OCc3ccccc3)CC(C(=O)NCc3c(F)cc(F)cc3F)=CN12.

What is the InChIKey of (1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?

The InChIKey is QEUCVILHIOPJCQ-UWJYYQICSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c1-17-6-5-9-21-15-33(17)28(36)26-25(37-16-18-7-3-2-4-8-18)10-19(14-34(21)26)27(35)32-13-22-23(30)11-20(29)12-24(22)31/h2-8,11-12,14,17,21H,9-10,13,15-16H2,1H3,(H,32,35)/t17-,21-/m0/s1.

What are the key properties of (1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?

(1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,10S)-10-methyl-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is sourced from PubChem (CID 174304838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).