1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one

C17H23FN2O2 — CID 118740667

IUPAC1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one
SMILESCc1cc(F)ccc1N1CCCC(NC2CCOCC2)C1=O
InChIInChI=1S/C17H23FN2O2/c1-12-11-13(18)4-5-16(12)20-8-2-3-15(17(20)21)19-14-6-9-22-10-7-14/h4-5,11,14-15,19H,2-3,6-10H2,1H3
InChIKeyBMRSZCOPQWNQQC-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.40
Rot. Bonds3

About 1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one

1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one (PubChem CID 118740667) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one
PubChem CID118740667
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one
SMILESCc1cc(F)ccc1N1CCCC(NC2CCOCC2)C1=O
InChIInChI=1S/C17H23FN2O2/c1-12-11-13(18)4-5-16(12)20-8-2-3-15(17(20)21)19-14-6-9-22-10-7-14/h4-5,11,14-15,19H,2-3,6-10H2,1H3
InChIKeyBMRSZCOPQWNQQC-UHFFFAOYSA-N
XLogP2.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one (CID 118740667) is 1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one is Cc1cc(F)ccc1N1CCCC(NC2CCOCC2)C1=O.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one?
The InChIKey is BMRSZCOPQWNQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-12-11-13(18)4-5-16(12)20-8-2-3-15(17(20)21)19-14-6-9-22-10-7-14/h4-5,11,14-15,19H,2-3,6-10H2,1H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one?
1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one has a molecular weight of 306.38 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one is sourced from PubChem (CID 118740667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).