(2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane

C17H21F2N3 — CID 92567229

IUPAC(2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
SMILESCn1ccc([C@H]2CCCCCN2Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C17H21F2N3/c1-21-8-6-16(20-21)17-5-3-2-4-7-22(17)12-13-9-14(18)11-15(19)10-13/h6,8-11,17H,2-5,7,12H2,1H3/t17-/m1/s1
InChIKeyXMWMJSFUJVFTKS-QGZVFWFLSA-N
MW305.37 g/mol
LogP3.82
Rot. Bonds3

About (2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane

(2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane (PubChem CID 92567229) has the molecular formula C17H21F2N3 and a molecular weight of 305.37 g/mol. Its IUPAC name is (2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane.

Molecular Properties

Compound Name(2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
PubChem CID92567229
Molecular FormulaC17H21F2N3
Molecular Weight305.37 g/mol
Exact Mass305.17
IUPAC Name(2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
SMILESCn1ccc([C@H]2CCCCCN2Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C17H21F2N3/c1-21-8-6-16(20-21)17-5-3-2-4-7-22(17)12-13-9-14(18)11-15(19)10-13/h6,8-11,17H,2-5,7,12H2,1H3/t17-/m1/s1
InChIKeyXMWMJSFUJVFTKS-QGZVFWFLSA-N
XLogP3.82
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952888
1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952899
2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
CID 92567225
2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
CID 92567238
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-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952896
2-[1-[(3,5-difluorophenyl)methyl]pyrrolidin-2-yl]pyrazine
CID 110103097
2-[(2R)-1-[2-(3,5-difluorophenyl)ethyl]piperidin-2-yl]pyridine
CID 29084179
8-methyl-3-[[2-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 56752979
8-methyl-3-[[(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 95211886
1-[(3,5-difluorophenyl)methyl]piperidine-2-carbaldehyde
CID 105408633

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
The IUPAC name of (2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane (CID 92567229) is (2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane.
What is the SMILES notation for (2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
The canonical SMILES for (2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane is Cn1ccc([C@H]2CCCCCN2Cc2cc(F)cc(F)c2)n1.
What is the InChIKey of (2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
The InChIKey is XMWMJSFUJVFTKS-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21F2N3/c1-21-8-6-16(20-21)17-5-3-2-4-7-22(17)12-13-9-14(18)11-15(19)10-13/h6,8-11,17H,2-5,7,12H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane?
(2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane has a molecular weight of 305.37 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane is sourced from PubChem (CID 92567229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).