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

C22H24FN5O — CID 120669537

IUPAC2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(N)C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)cc1
InChIInChI=1S/C22H24FN5O/c1-14-6-8-15(9-7-14)20(24)22(29)25-16-10-11-18(23)17(13-16)21-27-26-19-5-3-2-4-12-28(19)21/h6-11,13,20H,2-5,12,24H2,1H3,(H,25,29)
InChIKeyIBYQGSVFPXJTMT-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.76
Rot. Bonds4

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

2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide (PubChem CID 120669537) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide
PubChem CID120669537
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(N)C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)cc1
InChIInChI=1S/C22H24FN5O/c1-14-6-8-15(9-7-14)20(24)22(29)25-16-10-11-18(23)17(13-16)21-27-26-19-5-3-2-4-12-28(19)21/h6-11,13,20H,2-5,12,24H2,1H3,(H,25,29)
InChIKeyIBYQGSVFPXJTMT-UHFFFAOYSA-N
XLogP3.76
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide with MolForge

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Related Compounds

2-amino-2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264312
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167895388
5-chloro-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 37179197
5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 46529904
2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 46530070
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 36822947
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,5-dimethylthiophene-3-carboxamide
CID 37179703
5-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylbenzamide;dihydrochloride
CID 120641130
3-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexane-1-carboxamide
CID 119841882
5-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxybenzamide
CID 37177715
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 36819911

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide?
The IUPAC name of 2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide (CID 120669537) is 2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide is Cc1ccc(C(N)C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)cc1.
What is the InChIKey of 2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide?
The InChIKey is IBYQGSVFPXJTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-14-6-8-15(9-7-14)20(24)22(29)25-16-10-11-18(23)17(13-16)21-27-26-19-5-3-2-4-12-28(19)21/h6-11,13,20H,2-5,12,24H2,1H3,(H,25,29).
What are the key properties of 2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide?
2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 120669537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).