N-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide

C18H17FN4O2 — CID 91908634

IUPACN-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(F)cc1)CCC3
InChIInChI=1S/C18H17FN4O2/c1-11-9-14-17(18(25)22-8-2-3-15(22)21-14)23(11)10-16(24)20-13-6-4-12(19)5-7-13/h4-7,9H,2-3,8,10H2,1H3,(H,20,24)
InChIKeyHYYXULQZFGJNMV-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.23
Rot. Bonds3

About N-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide

N-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide (PubChem CID 91908634) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908634
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC NameN-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(F)cc1)CCC3
InChIInChI=1S/C18H17FN4O2/c1-11-9-14-17(18(25)22-8-2-3-15(22)21-14)23(11)10-16(24)20-13-6-4-12(19)5-7-13/h4-7,9H,2-3,8,10H2,1H3,(H,20,24)
InChIKeyHYYXULQZFGJNMV-UHFFFAOYSA-N
XLogP2.23
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-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)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide (CID 91908634) is N-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide is Cc1cc2nc3n(c(=O)c2n1CC(=O)Nc1ccc(F)cc1)CCC3.
What is the InChIKey of N-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The InChIKey is HYYXULQZFGJNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-11-9-14-17(18(25)22-8-2-3-15(22)21-14)23(11)10-16(24)20-13-6-4-12(19)5-7-13/h4-7,9H,2-3,8,10H2,1H3,(H,20,24).
What are the key properties of N-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
N-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide has a molecular weight of 340.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91908634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).