1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane

C17H22FN3 — CID 46952888

IUPAC1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
SMILESCn1ccc(C2CCCCCN2Cc2cccc(F)c2)n1
InChIInChI=1S/C17H22FN3/c1-20-11-9-16(19-20)17-8-3-2-4-10-21(17)13-14-6-5-7-15(18)12-14/h5-7,9,11-12,17H,2-4,8,10,13H2,1H3
InChIKeyDOEWEXJFCIZZGY-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.68
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane

1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane (PubChem CID 46952888) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
PubChem CID46952888
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
SMILESCn1ccc(C2CCCCCN2Cc2cccc(F)c2)n1
InChIInChI=1S/C17H22FN3/c1-20-11-9-16(19-20)17-8-3-2-4-10-21(17)13-14-6-5-7-15(18)12-14/h5-7,9,11-12,17H,2-4,8,10,13H2,1H3
InChIKeyDOEWEXJFCIZZGY-UHFFFAOYSA-N
XLogP3.68
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 92567229
1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952899
2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
CID 92567238
2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
CID 92567225
5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 51584498
1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952896
4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline
CID 46952906
2-methyl-6-[[2-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]quinoline
CID 166296007
1-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]ethanamine
CID 63254271
5-[(2S)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-4-methyl-1H-pyrazole
CID 95824213
1-[(3-fluorophenyl)methyl]-2-(methoxymethyl)piperidine
CID 136545800
1-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 20895836

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane (CID 46952888) is 1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane is Cn1ccc(C2CCCCCN2Cc2cccc(F)c2)n1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
The InChIKey is DOEWEXJFCIZZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c1-20-11-9-16(19-20)17-8-3-2-4-10-21(17)13-14-6-5-7-15(18)12-14/h5-7,9,11-12,17H,2-4,8,10,13H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane has a molecular weight of 287.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane is sourced from PubChem (CID 46952888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).