N-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide

C21H23FN4O2 — CID 91908748

IUPACN-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)NCc1ccc(F)cc1)CCCCC3
InChIInChI=1S/C21H23FN4O2/c1-14-11-17-20(21(28)25-10-4-2-3-5-18(25)24-17)26(14)13-19(27)23-12-15-6-8-16(22)9-7-15/h6-9,11H,2-5,10,12-13H2,1H3,(H,23,27)
InChIKeyWSEHMXIWCSREMS-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.69
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide

N-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide (PubChem CID 91908748) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908748
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)NCc1ccc(F)cc1)CCCCC3
InChIInChI=1S/C21H23FN4O2/c1-14-11-17-20(21(28)25-10-4-2-3-5-18(25)24-17)26(14)13-19(27)23-12-15-6-8-16(22)9-7-15/h6-9,11H,2-5,10,12-13H2,1H3,(H,23,27)
InChIKeyWSEHMXIWCSREMS-UHFFFAOYSA-N
XLogP2.69
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide (CID 91908748) is N-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide is Cc1cc2nc3n(c(=O)c2n1CC(=O)NCc1ccc(F)cc1)CCCCC3.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
The InChIKey is WSEHMXIWCSREMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-14-11-17-20(21(28)25-10-4-2-3-5-18(25)24-17)26(14)13-19(27)23-12-15-6-8-16(22)9-7-15/h6-9,11H,2-5,10,12-13H2,1H3,(H,23,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
N-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide has a molecular weight of 382.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91908748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).