3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide

C16H18N2O3 — CID 91761164

IUPAC3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
SMILESCOC[C@H]1[C@@H](NC(=O)c2cccc(C#N)c2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C16H18N2O3/c1-20-9-13-14(12-5-6-21-15(12)13)18-16(19)11-4-2-3-10(7-11)8-17/h2-4,7,12-15H,5-6,9H2,1H3,(H,18,19)/t12-,13-,14-,15-/m0/s1
InChIKeyUSOUTWNOZCUXFT-AJNGGQMLSA-N
MW286.33 g/mol
LogP1.34
Rot. Bonds4

About 3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide

3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide (PubChem CID 91761164) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
PubChem CID91761164
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
SMILESCOC[C@H]1[C@@H](NC(=O)c2cccc(C#N)c2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C16H18N2O3/c1-20-9-13-14(12-5-6-21-15(12)13)18-16(19)11-4-2-3-10(7-11)8-17/h2-4,7,12-15H,5-6,9H2,1H3,(H,18,19)/t12-,13-,14-,15-/m0/s1
InChIKeyUSOUTWNOZCUXFT-AJNGGQMLSA-N
XLogP1.34
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-ylmethyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91764167
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 133267885
4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91784239
N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(3-methoxyphenyl)benzamide
CID 133266810
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 91779099
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzamide
CID 66210943
3-cyano-N-(2-methyloxolan-3-yl)benzamide
CID 82728473
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,6-dimethylpyrimidine-4-carboxamide
CID 133267242
N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-phenoxybenzamide
CID 133265551
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)benzamide
CID 91784581
2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91787561
1-(2-chloro-6-methylphenyl)-3-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 133268728

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
The IUPAC name of 3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide (CID 91761164) is 3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
The canonical SMILES for 3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide is COC[C@H]1[C@@H](NC(=O)c2cccc(C#N)c2)[C@@H]2CCO[C@@H]21.
What is the InChIKey of 3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
The InChIKey is USOUTWNOZCUXFT-AJNGGQMLSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-9-13-14(12-5-6-21-15(12)13)18-16(19)11-4-2-3-10(7-11)8-17/h2-4,7,12-15H,5-6,9H2,1H3,(H,18,19)/t12-,13-,14-,15-/m0/s1.
What are the key properties of 3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide has a molecular weight of 286.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide is sourced from PubChem (CID 91761164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).