7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one

C11H18N2O2 — CID 54132547

IUPAC7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one
SMILESCC1=NOCC1CC1CCCCC(=O)N1
InChIInChI=1S/C11H18N2O2/c1-8-9(7-15-13-8)6-10-4-2-3-5-11(14)12-10/h9-10H,2-7H2,1H3,(H,12,14)
InChIKeyNVJBPACNKKZODS-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.46
Rot. Bonds2

About 7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one

7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one (PubChem CID 54132547) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one
PubChem CID54132547
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one
SMILESCC1=NOCC1CC1CCCCC(=O)N1
InChIInChI=1S/C11H18N2O2/c1-8-9(7-15-13-8)6-10-4-2-3-5-11(14)12-10/h9-10H,2-7H2,1H3,(H,12,14)
InChIKeyNVJBPACNKKZODS-UHFFFAOYSA-N
XLogP1.46
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one?
The IUPAC name of 7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one (CID 54132547) is 7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one.
What is the SMILES notation for 7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one?
The canonical SMILES for 7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one is CC1=NOCC1CC1CCCCC(=O)N1.
What is the InChIKey of 7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one?
The InChIKey is NVJBPACNKKZODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8-9(7-15-13-8)6-10-4-2-3-5-11(14)12-10/h9-10H,2-7H2,1H3,(H,12,14).
What are the key properties of 7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one?
7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one has a molecular weight of 210.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one is sourced from PubChem (CID 54132547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).