2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one

C13H20N2O3 — CID 70771156

IUPAC2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CN2CCOCC(O)C2)c(C)c1=O
InChIInChI=1S/C13H20N2O3/c1-9-5-14-12(10(2)13(9)17)7-15-3-4-18-8-11(16)6-15/h5,11,16H,3-4,6-8H2,1-2H3,(H,14,17)
InChIKeySNBVHKLPIUOWMY-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.18
Rot. Bonds2

About 2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one

2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one (PubChem CID 70771156) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one
PubChem CID70771156
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CN2CCOCC(O)C2)c(C)c1=O
InChIInChI=1S/C13H20N2O3/c1-9-5-14-12(10(2)13(9)17)7-15-3-4-18-8-11(16)6-15/h5,11,16H,3-4,6-8H2,1-2H3,(H,14,17)
InChIKeySNBVHKLPIUOWMY-UHFFFAOYSA-N
XLogP0.18
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one?
The IUPAC name of 2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one (CID 70771156) is 2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one is Cc1c[nH]c(CN2CCOCC(O)C2)c(C)c1=O.
What is the InChIKey of 2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one?
The InChIKey is SNBVHKLPIUOWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9-5-14-12(10(2)13(9)17)7-15-3-4-18-8-11(16)6-15/h5,11,16H,3-4,6-8H2,1-2H3,(H,14,17).
What are the key properties of 2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one?
2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one has a molecular weight of 252.31 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 70771156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).