2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide

C16H19ClFNO3 — CID 91771862

IUPAC2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
SMILESCOC[C@@H]1[C@@H](NC(=O)Cc2c(F)cccc2Cl)[C@@H]2CCO[C@H]12
InChIInChI=1S/C16H19ClFNO3/c1-21-8-11-15(9-5-6-22-16(9)11)19-14(20)7-10-12(17)3-2-4-13(10)18/h2-4,9,11,15-16H,5-8H2,1H3,(H,19,20)/t9-,11+,15-,16-/m0/s1
InChIKeyXZTGLOHSYZGFEV-PYQPOECBSA-N
MW327.78 g/mol
LogP2.19
Rot. Bonds5

About 2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide

2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide (PubChem CID 91771862) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
PubChem CID91771862
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
SMILESCOC[C@@H]1[C@@H](NC(=O)Cc2c(F)cccc2Cl)[C@@H]2CCO[C@H]12
InChIInChI=1S/C16H19ClFNO3/c1-21-8-11-15(9-5-6-22-16(9)11)19-14(20)7-10-12(17)3-2-4-13(10)18/h2-4,9,11,15-16H,5-8H2,1H3,(H,19,20)/t9-,11+,15-,16-/m0/s1
InChIKeyXZTGLOHSYZGFEV-PYQPOECBSA-N
XLogP2.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-6-methylphenyl)-3-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 133268728
N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide
CID 91785057
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide
CID 91784616
3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91761164
N-(4-chlorocyclohexyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 114297195
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 133266739
2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91761779
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91792169
2-(2-chloro-6-fluorophenyl)-N-cyclohexylacetamide
CID 974091
5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide
CID 91759619
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide
CID 91768372
1-(furan-2-ylmethyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]piperidine-4-carboxamide
CID 91778308

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide (CID 91771862) is 2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide is COC[C@@H]1[C@@H](NC(=O)Cc2c(F)cccc2Cl)[C@@H]2CCO[C@H]12.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
The InChIKey is XZTGLOHSYZGFEV-PYQPOECBSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-21-8-11-15(9-5-6-22-16(9)11)19-14(20)7-10-12(17)3-2-4-13(10)18/h2-4,9,11,15-16H,5-8H2,1H3,(H,19,20)/t9-,11+,15-,16-/m0/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide has a molecular weight of 327.78 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide is sourced from PubChem (CID 91771862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).