5-methyl-3-propyl-1,3-oxazepan-4-one

C9H17NO2 — CID 174322107

IUPAC5-methyl-3-propyl-1,3-oxazepan-4-one
SMILESCCCN1COCCC(C)C1=O
InChIInChI=1S/C9H17NO2/c1-3-5-10-7-12-6-4-8(2)9(10)11/h8H,3-7H2,1-2H3
InChIKeyMKEQJQBHLCJSJU-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.24
Rot. Bonds2

About 5-methyl-3-propyl-1,3-oxazepan-4-one

5-methyl-3-propyl-1,3-oxazepan-4-one (PubChem CID 174322107) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 5-methyl-3-propyl-1,3-oxazepan-4-one.

Molecular Properties

Compound Name5-methyl-3-propyl-1,3-oxazepan-4-one
PubChem CID174322107
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name5-methyl-3-propyl-1,3-oxazepan-4-one
SMILESCCCN1COCCC(C)C1=O
InChIInChI=1S/C9H17NO2/c1-3-5-10-7-12-6-4-8(2)9(10)11/h8H,3-7H2,1-2H3
InChIKeyMKEQJQBHLCJSJU-UHFFFAOYSA-N
XLogP1.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-methyl-3-propyl-1,3-oxazepan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-propyl-1,3-oxazepan-4-one?
The IUPAC name of 5-methyl-3-propyl-1,3-oxazepan-4-one (CID 174322107) is 5-methyl-3-propyl-1,3-oxazepan-4-one.
What is the SMILES notation for 5-methyl-3-propyl-1,3-oxazepan-4-one?
The canonical SMILES for 5-methyl-3-propyl-1,3-oxazepan-4-one is CCCN1COCCC(C)C1=O.
What is the InChIKey of 5-methyl-3-propyl-1,3-oxazepan-4-one?
The InChIKey is MKEQJQBHLCJSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-5-10-7-12-6-4-8(2)9(10)11/h8H,3-7H2,1-2H3.
What are the key properties of 5-methyl-3-propyl-1,3-oxazepan-4-one?
5-methyl-3-propyl-1,3-oxazepan-4-one has a molecular weight of 171.24 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-propyl-1,3-oxazepan-4-one is sourced from PubChem (CID 174322107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).