11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide

C21H18F5N3O4 — CID 155190176

About 11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide

11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide (PubChem CID 155190176) has the molecular formula C21H18F5N3O4 and a molecular weight of 471.38 g/mol. Its IUPAC name is 11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: 11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
• PubChem CID: 155190176
• Molecular Formula: C21H18F5N3O4
• Molecular Weight: 471.38 g/mol
• Exact Mass: 471.12
• IUPAC Name: 11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
• SMILES: O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CC2CCCC(F)(F)C1
• InChI: InChI=1S/C21H18F5N3O4/c22-10-4-14(23)12(15(24)5-10)6-27-19(32)13-8-29-11-2-1-3-21(25,26)9-28(7-11)20(33)16(29)18(31)17(13)30/h4-5,8,11,31H,1-3,6-7,9H2,(H,27,32)
• InChIKey: LDLGUACXGJJCQV-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.38
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?

The IUPAC name of 11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide (CID 155190176) is 11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide.

What is the SMILES notation for 11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?

The canonical SMILES for 11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide is O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CC2CCCC(F)(F)C1.

What is the InChIKey of 11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?

The InChIKey is LDLGUACXGJJCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O4/c22-10-4-14(23)12(15(24)5-10)6-27-19(32)13-8-29-11-2-1-3-21(25,26)9-28(7-11)20(33)16(29)18(31)17(13)30/h4-5,8,11,31H,1-3,6-7,9H2,(H,27,32).

What are the key properties of 11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?

11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide has a molecular weight of 471.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 155190176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).