2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone

C21H31FN2O2 — CID 45202803

IUPAC2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CCCC(CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H31FN2O2/c22-19-8-6-18(7-9-19)14-21(17-25)10-5-13-24(16-21)20(26)15-23-11-3-1-2-4-12-23/h6-9,25H,1-5,10-17H2
InChIKeyVQGWMKBPDBXYNO-UHFFFAOYSA-N
MW362.49 g/mol
LogP2.85
Rot. Bonds5

About 2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone

2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 45202803) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID45202803
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CCCC(CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H31FN2O2/c22-19-8-6-18(7-9-19)14-21(17-25)10-5-13-24(16-21)20(26)15-23-11-3-1-2-4-12-23/h6-9,25H,1-5,10-17H2
InChIKeyVQGWMKBPDBXYNO-UHFFFAOYSA-N
XLogP2.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 45202803) is 2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(CN1CCCCCC1)N1CCCC(CO)(Cc2ccc(F)cc2)C1.
What is the InChIKey of 2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is VQGWMKBPDBXYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O2/c22-19-8-6-18(7-9-19)14-21(17-25)10-5-13-24(16-21)20(26)15-23-11-3-1-2-4-12-23/h6-9,25H,1-5,10-17H2.
What are the key properties of 2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 362.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 45202803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).