12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide

C23H23F3N4O4 — CID 54748795

IUPAC12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
SMILESCC(C)(O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3
InChIInChI=1S/C23H23F3N4O4/c1-22(2,34)9-29-20(32)15-19(31)17-18-16(28-10-23(25,26)11-30(18)21(15)33)13(8-27-17)7-12-3-5-14(24)6-4-12/h3-6,8,28,31,34H,7,9-11H2,1-2H3,(H,29,32)
InChIKeyKSDWKJBGGLPITF-UHFFFAOYSA-N
MW476.46 g/mol
LogP2.39
Rot. Bonds5

About 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide

12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (PubChem CID 54748795) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide.

Molecular Properties

Compound Name12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
PubChem CID54748795
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Name12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
SMILESCC(C)(O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3
InChIInChI=1S/C23H23F3N4O4/c1-22(2,34)9-29-20(32)15-19(31)17-18-16(28-10-23(25,26)11-30(18)21(15)33)13(8-27-17)7-12-3-5-14(24)6-4-12/h3-6,8,28,31,34H,7,9-11H2,1-2H3,(H,29,32)
InChIKeyKSDWKJBGGLPITF-UHFFFAOYSA-N
XLogP2.39
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
The IUPAC name of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (CID 54748795) is 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide.
What is the SMILES notation for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
The canonical SMILES for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide is CC(C)(O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3.
What is the InChIKey of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
The InChIKey is KSDWKJBGGLPITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-22(2,34)9-29-20(32)15-19(31)17-18-16(28-10-23(25,26)11-30(18)21(15)33)13(8-27-17)7-12-3-5-14(24)6-4-12/h3-6,8,28,31,34H,7,9-11H2,1-2H3,(H,29,32).
What are the key properties of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide has a molecular weight of 476.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide is sourced from PubChem (CID 54748795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).