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

C17H28ClNO3 — CID 143334096

IUPAC6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione;ethane
SMILESCC.CC1(CC2C=CCCC2)NC(=O)C(CCCl)COC1=O
InChIInChI=1S/C15H22ClNO3.C2H6/c1-15(9-11-5-3-2-4-6-11)14(19)20-10-12(7-8-16)13(18)17-15;1-2/h3,5,11-12H,2,4,6-10H2,1H3,(H,17,18);1-2H3
InChIKeyBXHNQUAVJQGPCK-UHFFFAOYSA-N
MW329.87 g/mol
LogP3.44
Rot. Bonds4

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

6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione;ethane (PubChem CID 143334096) has the molecular formula C17H28ClNO3 and a molecular weight of 329.87 g/mol. Its IUPAC name is 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione;ethane.

Molecular Properties

Compound Name6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione;ethane
PubChem CID143334096
Molecular FormulaC17H28ClNO3
Molecular Weight329.87 g/mol
Exact Mass329.18
IUPAC Name6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione;ethane
SMILESCC.CC1(CC2C=CCCC2)NC(=O)C(CCCl)COC1=O
InChIInChI=1S/C15H22ClNO3.C2H6/c1-15(9-11-5-3-2-4-6-11)14(19)20-10-12(7-8-16)13(18)17-15;1-2/h3,5,11-12H,2,4,6-10H2,1H3,(H,17,18);1-2H3
InChIKeyBXHNQUAVJQGPCK-UHFFFAOYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 53.44
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'}

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Related Compounds

(4R,5S)-4-(2-chloroethyl)-1-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58807304
4-chloro-N-[3-[[(1R)-cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-4-oxooxetan-3-yl]butanamide
CID 88270040
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
(5S)-4-(2-chloroethyl)-1-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 126681295
(1S,4S,5R)-4-(2-chloroethyl)-1-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 130253214
(4R,5S)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 138650828
(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
(3S,6S)-6-(2-chloroethyl)-3-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione
CID 143334119
(4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 155137573
4-(2-Chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 156291368
4-(2-Chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane
CID 156727751

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;ethane?
The IUPAC name of 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione;ethane (CID 143334096) is 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione;ethane.
What is the SMILES notation for 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione;ethane?
The canonical SMILES for 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione;ethane is CC.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;ethane?
The InChIKey is BXHNQUAVJQGPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3.C2H6/c1-15(9-11-5-3-2-4-6-11)14(19)20-10-12(7-8-16)13(18)17-15;1-2/h3,5,11-12H,2,4,6-10H2,1H3,(H,17,18);1-2H3.
What are the key properties of 6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione;ethane?
6-(2-chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione;ethane has a molecular weight of 329.87 g/mol, XLogP of 3.44, 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;ethane is sourced from PubChem (CID 143334096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).