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

C28H25F4N3O4 — CID 155190240

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

(1R,13S)-13-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 155190240) has the molecular formula C28H25F4N3O4 and a molecular weight of 543.52 g/mol. Its IUPAC name is (1R,13S)-13-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: (1R,13S)-13-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• PubChem CID: 155190240
• Molecular Formula: C28H25F4N3O4
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.18
• IUPAC Name: (1R,13S)-13-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• SMILES: O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCC[C@H](CF)[C@@H]2C1
• InChI: InChI=1S/C28H25F4N3O4/c29-11-17-7-4-8-34-14-23(17)35-13-20(27(37)33-12-19-21(31)9-18(30)10-22(19)32)25(36)26(24(35)28(34)38)39-15-16-5-2-1-3-6-16/h1-3,5-6,9-10,13,17,23H,4,7-8,11-12,14-15H2,(H,33,37)/t17-,23+/m1/s1
• InChIKey: VDKGQSGGDFOPFR-HXOBKFHXSA-N
• XLogP: 4.15
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,13S)-13-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 155190240) is (1R,13S)-13-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

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

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

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

The InChIKey is VDKGQSGGDFOPFR-HXOBKFHXSA-N. The full InChI is InChI=1S/C28H25F4N3O4/c29-11-17-7-4-8-34-14-23(17)35-13-20(27(37)33-12-19-21(31)9-18(30)10-22(19)32)25(36)26(24(35)28(34)38)39-15-16-5-2-1-3-6-16/h1-3,5-6,9-10,13,17,23H,4,7-8,11-12,14-15H2,(H,33,37)/t17-,23+/m1/s1.

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

(1R,13S)-13-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 543.52 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13S)-13-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 155190240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).