1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one

C18H24F2N2O3 — CID 45244753

IUPAC1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
SMILESO=C1N(Cc2cccc(F)c2F)CCCC1(O)CN1CCCOCC1
InChIInChI=1S/C18H24F2N2O3/c19-15-5-1-4-14(16(15)20)12-22-8-2-6-18(24,17(22)23)13-21-7-3-10-25-11-9-21/h1,4-5,24H,2-3,6-13H2
InChIKeyGIBOPKRPBYJXRJ-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.54
Rot. Bonds4

About 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one

1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one (PubChem CID 45244753) has the molecular formula C18H24F2N2O3 and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
PubChem CID45244753
Molecular FormulaC18H24F2N2O3
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
SMILESO=C1N(Cc2cccc(F)c2F)CCCC1(O)CN1CCCOCC1
InChIInChI=1S/C18H24F2N2O3/c19-15-5-1-4-14(16(15)20)12-22-8-2-6-18(24,17(22)23)13-21-7-3-10-25-11-9-21/h1,4-5,24H,2-3,6-13H2
InChIKeyGIBOPKRPBYJXRJ-UHFFFAOYSA-N
XLogP1.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one (CID 45244753) is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one is O=C1N(Cc2cccc(F)c2F)CCCC1(O)CN1CCCOCC1.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one?
The InChIKey is GIBOPKRPBYJXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O3/c19-15-5-1-4-14(16(15)20)12-22-8-2-6-18(24,17(22)23)13-21-7-3-10-25-11-9-21/h1,4-5,24H,2-3,6-13H2.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one?
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one has a molecular weight of 354.40 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one is sourced from PubChem (CID 45244753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).