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

C20H26FN5O — CID 119841882

IUPAC3-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
SMILESNC1CCCC(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)C1
InChIInChI=1S/C20H26FN5O/c21-17-9-8-15(23-20(27)13-5-4-6-14(22)11-13)12-16(17)19-25-24-18-7-2-1-3-10-26(18)19/h8-9,12-14H,1-7,10-11,22H2,(H,23,27)
InChIKeyHYVNKDMSZOFLIX-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.27
Rot. Bonds3

About 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

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 (PubChem CID 119841882) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID119841882
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name3-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
SMILESNC1CCCC(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)C1
InChIInChI=1S/C20H26FN5O/c21-17-9-8-15(23-20(27)13-5-4-6-14(22)11-13)12-16(17)19-25-24-18-7-2-1-3-10-26(18)19/h8-9,12-14H,1-7,10-11,22H2,(H,23,27)
InChIKeyHYVNKDMSZOFLIX-UHFFFAOYSA-N
XLogP3.27
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119842812
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]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
3-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide;dihydrochloride
CID 119841901
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
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55533933
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
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 37179003
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1CCCC(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)C1.
What is the InChIKey of 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?
The InChIKey is HYVNKDMSZOFLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O/c21-17-9-8-15(23-20(27)13-5-4-6-14(22)11-13)12-16(17)19-25-24-18-7-2-1-3-10-26(18)19/h8-9,12-14H,1-7,10-11,22H2,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 371.46 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 119841882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).