3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol

C17H27FN2O — CID 115941620

IUPAC3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol
SMILESCC(CN1CCCC(C)(C)CC1)C(O)c1ccc(F)cn1
InChIInChI=1S/C17H27FN2O/c1-13(16(21)15-6-5-14(18)11-19-15)12-20-9-4-7-17(2,3)8-10-20/h5-6,11,13,16,21H,4,7-10,12H2,1-3H3
InChIKeyANLQWYKJXVNYQI-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.40
Rot. Bonds4

About 3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol

3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol (PubChem CID 115941620) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol
PubChem CID115941620
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol
SMILESCC(CN1CCCC(C)(C)CC1)C(O)c1ccc(F)cn1
InChIInChI=1S/C17H27FN2O/c1-13(16(21)15-6-5-14(18)11-19-15)12-20-9-4-7-17(2,3)8-10-20/h5-6,11,13,16,21H,4,7-10,12H2,1-3H3
InChIKeyANLQWYKJXVNYQI-UHFFFAOYSA-N
XLogP3.40
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(5-fluoro-2-pyridinyl)-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-ol
CID 115941592
1-(5-fluoro-2-pyridinyl)-3-[3-(methoxymethyl)piperidin-1-yl]-2-methylpropan-1-ol
CID 106589121
3-(2-ethylpyrrolidin-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol
CID 112586348
1-(5-fluoro-2-pyridinyl)-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 112586259
1-(5-fluoro-2-pyridinyl)-2-methyl-3-[methyl(2-pyrrolidin-1-ylethyl)amino]propan-1-ol
CID 115941597
1-(5-fluoro-2-pyridinyl)-3-(3-methoxy-3-methylpiperidin-1-yl)-2-methylpropan-1-amine
CID 107395114
1-(5-fluoro-2-pyridinyl)-2-methyl-N-propyl-3-pyrrolidin-1-ylpropan-1-amine
CID 115941126
3-(4,4-dimethylazepan-1-yl)-2-methyl-1-phenylpropan-1-amine
CID 65282253
1-(5-fluoro-2-pyridinyl)-2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol
CID 102886634
1-(5-fluoro-2-pyridinyl)-N,2-dimethyl-3-(1,4-oxazepan-4-yl)propan-1-amine
CID 115941378
2-(4,4-dimethylazepan-1-yl)-1-(4-ethylphenyl)ethanol
CID 65282317
1-(5-fluoro-2-pyridinyl)-N-(1-pyrrolidin-1-ylpropan-2-yl)propan-1-amine
CID 112583060

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol?
The IUPAC name of 3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol (CID 115941620) is 3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol?
The canonical SMILES for 3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol is CC(CN1CCCC(C)(C)CC1)C(O)c1ccc(F)cn1.
What is the InChIKey of 3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol?
The InChIKey is ANLQWYKJXVNYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-13(16(21)15-6-5-14(18)11-19-15)12-20-9-4-7-17(2,3)8-10-20/h5-6,11,13,16,21H,4,7-10,12H2,1-3H3.
What are the key properties of 3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol?
3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol has a molecular weight of 294.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylazepan-1-yl)-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol is sourced from PubChem (CID 115941620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).