(1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

C28H26F3N3O3 — CID 155155444

About (1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

(1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (PubChem CID 155155444) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is (1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
• PubChem CID: 155155444
• Molecular Formula: C28H26F3N3O3
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.19
• IUPAC Name: (1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)CN1C[C@@H]2CC=C[C@@H]1CF
• InChI: InChI=1S/C28H26F3N3O3/c29-12-21-7-4-8-22-14-33(21)16-25-27(37-17-18-5-2-1-3-6-18)26(35)23(15-34(22)25)28(36)32-13-19-9-10-20(30)11-24(19)31/h1-7,9-11,15,21-22H,8,12-14,16-17H2,(H,32,36)/t21-,22+/m1/s1
• InChIKey: HJBAVSYNXISCOP-YADHBBJMSA-N
• XLogP: 4.29
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?

The IUPAC name of (1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (CID 155155444) is (1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.

What is the SMILES notation for (1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?

The canonical SMILES for (1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)CN1C[C@@H]2CC=C[C@@H]1CF.

What is the InChIKey of (1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?

The InChIKey is HJBAVSYNXISCOP-YADHBBJMSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c29-12-21-7-4-8-22-14-33(21)16-25-27(37-17-18-5-2-1-3-6-18)26(35)23(15-34(22)25)28(36)32-13-19-9-10-20(30)11-24(19)31/h1-7,9-11,15,21-22H,8,12-14,16-17H2,(H,32,36)/t21-,22+/m1/s1.

What are the key properties of (1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?

(1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-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 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is sourced from PubChem (CID 155155444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).