2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C21H21FN4O2 — CID 2114482

IUPAC2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(COc1cccc(F)c1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C21H21FN4O2/c22-16-5-4-6-18(13-16)28-14-20(27)23-17-10-8-15(9-11-17)21-25-24-19-7-2-1-3-12-26(19)21/h4-6,8-11,13H,1-3,7,12,14H2,(H,23,27)
InChIKeyMFJYIQOJMHDVFM-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.83
Rot. Bonds5

About 2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 2114482) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID2114482
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(COc1cccc(F)c1)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C21H21FN4O2/c22-16-5-4-6-18(13-16)28-14-20(27)23-17-10-8-15(9-11-17)21-25-24-19-7-2-1-3-12-26(19)21/h4-6,8-11,13H,1-3,7,12,14H2,(H,23,27)
InChIKeyMFJYIQOJMHDVFM-UHFFFAOYSA-N
XLogP3.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]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 2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 2114482) is 2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is O=C(COc1cccc(F)c1)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is MFJYIQOJMHDVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-16-5-4-6-18(13-16)28-14-20(27)23-17-10-8-15(9-11-17)21-25-24-19-7-2-1-3-12-26(19)21/h4-6,8-11,13H,1-3,7,12,14H2,(H,23,27).
What are the key properties of 2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 380.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 2114482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).