6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C22H23FN4O4 — CID 54748777

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCC(C)(O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
InChIInChI=1S/C22H23FN4O4/c1-22(2,31)11-26-20(29)15-19(28)17-18-16(24-7-8-27(18)21(15)30)13(10-25-17)9-12-3-5-14(23)6-4-12/h3-6,10,24,28,31H,7-9,11H2,1-2H3,(H,26,29)
InChIKeyCQIWELRCDXGQJH-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.76
Rot. Bonds5

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748777) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748777
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCC(C)(O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
InChIInChI=1S/C22H23FN4O4/c1-22(2,31)11-26-20(29)15-19(28)17-18-16(24-7-8-27(18)21(15)30)13(10-25-17)9-12-3-5-14(23)6-4-12/h3-6,10,24,28,31H,7-9,11H2,1-2H3,(H,26,29)
InChIKeyCQIWELRCDXGQJH-UHFFFAOYSA-N
XLogP1.76
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748777) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is CC(C)(O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is CQIWELRCDXGQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-22(2,31)11-26-20(29)15-19(28)17-18-16(24-7-8-27(18)21(15)30)13(10-25-17)9-12-3-5-14(23)6-4-12/h3-6,10,24,28,31H,7-9,11H2,1-2H3,(H,26,29).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 1.76, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54748777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).