(1R,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C21H19F4N3O4 — CID 155145624

About (1R,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

(1R,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 155145624) has the molecular formula C21H19F4N3O4 and a molecular weight of 453.39 g/mol. Its IUPAC name is (1R,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-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,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• PubChem CID: 155145624
• Molecular Formula: C21H19F4N3O4
• Molecular Weight: 453.39 g/mol
• Exact Mass: 453.13
• IUPAC Name: (1R,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• SMILES: C[C@H]1CC[C@H](F)[C@H]2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12
• InChI: InChI=1S/C21H19F4N3O4/c1-9-2-3-13(23)16-8-27(9)21(32)17-19(30)18(29)12(7-28(16)17)20(31)26-6-11-14(24)4-10(22)5-15(11)25/h4-5,7,9,13,16,30H,2-3,6,8H2,1H3,(H,26,31)/t9-,13-,16+/m0/s1
• InChIKey: BQEFCPSULULIQF-UOWOHEGISA-N
• XLogP: 2.42
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.39
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-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,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 155145624) is (1R,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-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,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-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,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is C[C@H]1CC[C@H](F)[C@H]2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12.

What is the InChIKey of (1R,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The InChIKey is BQEFCPSULULIQF-UOWOHEGISA-N. The full InChI is InChI=1S/C21H19F4N3O4/c1-9-2-3-13(23)16-8-27(9)21(32)17-19(30)18(29)12(7-28(16)17)20(31)26-6-11-14(24)4-10(22)5-15(11)25/h4-5,7,9,13,16,30H,2-3,6,8H2,1H3,(H,26,31)/t9-,13-,16+/m0/s1.

What are the key properties of (1R,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

(1R,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-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 453.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-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 155145624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).