(1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide

C27H21F4N3O4 — CID 155145800

About (1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide

(1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide (PubChem CID 155145800) has the molecular formula C27H21F4N3O4 and a molecular weight of 527.47 g/mol. Its IUPAC name is (1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide.

Molecular Properties

• Compound Name: (1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
• PubChem CID: 155145800
• Molecular Formula: C27H21F4N3O4
• Molecular Weight: 527.47 g/mol
• Exact Mass: 527.15
• IUPAC Name: (1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
• SMILES: O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCC=C(F)[C@H]2C1
• InChI: InChI=1S/C27H21F4N3O4/c28-16-9-20(30)17(21(31)10-16)11-32-26(36)18-12-34-22-13-33(8-4-7-19(22)29)27(37)23(34)25(24(18)35)38-14-15-5-2-1-3-6-15/h1-3,5-7,9-10,12,22H,4,8,11,13-14H2,(H,32,36)/t22-/m1/s1
• InChIKey: XVHDKQXQTDHVFP-JOCHJYFZSA-N
• XLogP: 4.03
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.47
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide?

The IUPAC name of (1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide (CID 155145800) is (1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide.

What is the SMILES notation for (1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide?

The canonical SMILES for (1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide is O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCC=C(F)[C@H]2C1.

What is the InChIKey of (1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide?

The InChIKey is XVHDKQXQTDHVFP-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H21F4N3O4/c28-16-9-20(30)17(21(31)10-16)11-32-26(36)18-12-34-22-13-33(8-4-7-19(22)29)27(37)23(34)25(24(18)35)38-14-15-5-2-1-3-6-15/h1-3,5-7,9-10,12,22H,4,8,11,13-14H2,(H,32,36)/t22-/m1/s1.

What are the key properties of (1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide?

(1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide has a molecular weight of 527.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-13-fluoro-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide is sourced from PubChem (CID 155145800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).