5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one

C11H20ClNO2 — CID 62986786

IUPAC5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one
SMILESCC1CN(C(=O)CCCCCl)CCCO1
InChIInChI=1S/C11H20ClNO2/c1-10-9-13(7-4-8-15-10)11(14)5-2-3-6-12/h10H,2-9H2,1H3
InChIKeySZKJHHQUQJAZGM-UHFFFAOYSA-N
MW233.74 g/mol
LogP2.03
Rot. Bonds4

About 5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one

5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one (PubChem CID 62986786) has the molecular formula C11H20ClNO2 and a molecular weight of 233.74 g/mol. Its IUPAC name is 5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one
PubChem CID62986786
Molecular FormulaC11H20ClNO2
Molecular Weight233.74 g/mol
Exact Mass233.12
IUPAC Name5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one
SMILESCC1CN(C(=O)CCCCCl)CCCO1
InChIInChI=1S/C11H20ClNO2/c1-10-9-13(7-4-8-15-10)11(14)5-2-3-6-12/h10H,2-9H2,1H3
InChIKeySZKJHHQUQJAZGM-UHFFFAOYSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(methylamino)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62973098
1-(2-methylmorpholin-4-yl)octan-1-one
CID 146665487
3-(4-aminocyclohexyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62968735
5-chloro-1-(4-methylazepan-1-yl)pentan-1-one
CID 63623010
2-methyl-1,4-oxazepane-4-carboxamide
CID 62973061
2-(1-aminocyclopentyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 64679754
2-(azetidin-3-yl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 64609795
N-[6-[(2R)-2-methylmorpholin-4-yl]-6-oxohexyl]acetamide
CID 94178807
1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one
CID 55004274
3-(2-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62969229
6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one
CID 114218375
1-(2-methyl-1,4-oxazepan-4-yl)-2-piperazin-1-ylethane-1,2-dione
CID 55141735

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one?
The IUPAC name of 5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one (CID 62986786) is 5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one.
What is the SMILES notation for 5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one?
The canonical SMILES for 5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one is CC1CN(C(=O)CCCCCl)CCCO1.
What is the InChIKey of 5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one?
The InChIKey is SZKJHHQUQJAZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO2/c1-10-9-13(7-4-8-15-10)11(14)5-2-3-6-12/h10H,2-9H2,1H3.
What are the key properties of 5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one?
5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one has a molecular weight of 233.74 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one is sourced from PubChem (CID 62986786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).