6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione

C15H22ClNO3 — CID 143334097

IUPAC6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione
SMILESCC1(CC2C=CCCC2)NC(=O)C(CCCl)COC1=O
InChIInChI=1S/C15H22ClNO3/c1-15(9-11-5-3-2-4-6-11)14(19)20-10-12(7-8-16)13(18)17-15/h3,5,11-12H,2,4,6-10H2,1H3,(H,17,18)
InChIKeyYJKSUUIMVAYENV-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.41
Rot. Bonds4

About 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione

6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione (PubChem CID 143334097) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione.

Molecular Properties

Compound Name6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione
PubChem CID143334097
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione
SMILESCC1(CC2C=CCCC2)NC(=O)C(CCCl)COC1=O
InChIInChI=1S/C15H22ClNO3/c1-15(9-11-5-3-2-4-6-11)14(19)20-10-12(7-8-16)13(18)17-15/h3,5,11-12H,2,4,6-10H2,1H3,(H,17,18)
InChIKeyYJKSUUIMVAYENV-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione with MolForge

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Related Compounds

Salinosporamide J
CID 16109824
(1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 22833283
4-(2-Chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 16722259
4-chloro-N-[3-[[(1R)-cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-4-oxooxetan-3-yl]butanamide
CID 88270040
(5S)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 89186698
4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide
CID 89203541
6-(2-Chloroethyl)-7-(cyclohex-2-en-1-ylmethyl)-7-methyl-1,4-oxazepane-2,5-dione
CID 89207122
(4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 126499843
(1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 130253342
(1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 143334088
6-(2-Chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione;ethane
CID 143334096
(3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione
CID 143334115

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione?
The IUPAC name of 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione (CID 143334097) is 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione.
What is the SMILES notation for 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione?
The canonical SMILES for 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione is CC1(CC2C=CCCC2)NC(=O)C(CCCl)COC1=O.
What is the InChIKey of 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione?
The InChIKey is YJKSUUIMVAYENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-15(9-11-5-3-2-4-6-11)14(19)20-10-12(7-8-16)13(18)17-15/h3,5,11-12H,2,4,6-10H2,1H3,(H,17,18).
What are the key properties of 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione?
6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione has a molecular weight of 299.80 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione is sourced from PubChem (CID 143334097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).