1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one

C14H20N2O4 — CID 70768779

IUPAC1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCC(=O)N1CCOCC(O)C1
InChIInChI=1S/C14H20N2O4/c1-11-3-2-4-14(19)16(11)6-5-13(18)15-7-8-20-10-12(17)9-15/h2-4,12,17H,5-10H2,1H3
InChIKeyBAMXDQFTANWBBF-UHFFFAOYSA-N
MW280.32 g/mol
LogP-0.23
Rot. Bonds3

About 1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one

1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one (PubChem CID 70768779) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one
PubChem CID70768779
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCC(=O)N1CCOCC(O)C1
InChIInChI=1S/C14H20N2O4/c1-11-3-2-4-14(19)16(11)6-5-13(18)15-7-8-20-10-12(17)9-15/h2-4,12,17H,5-10H2,1H3
InChIKeyBAMXDQFTANWBBF-UHFFFAOYSA-N
XLogP-0.23
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one?
The IUPAC name of 1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one (CID 70768779) is 1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one is Cc1cccc(=O)n1CCC(=O)N1CCOCC(O)C1.
What is the InChIKey of 1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one?
The InChIKey is BAMXDQFTANWBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-11-3-2-4-14(19)16(11)6-5-13(18)15-7-8-20-10-12(17)9-15/h2-4,12,17H,5-10H2,1H3.
What are the key properties of 1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one?
1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one has a molecular weight of 280.32 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one is sourced from PubChem (CID 70768779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).