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

C15H17ClFNO3 — CID 91784239

About 4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide

4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide (PubChem CID 91784239) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
• PubChem CID: 91784239
• Molecular Formula: C15H17ClFNO3
• Molecular Weight: 313.76 g/mol
• Exact Mass: 313.09
• IUPAC Name: 4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
• SMILES: COC[C@@H]1[C@H](NC(=O)c2ccc(Cl)c(F)c2)[C@@H]2CCO[C@H]12
• InChI: InChI=1S/C15H17ClFNO3/c1-20-7-10-13(9-4-5-21-14(9)10)18-15(19)8-2-3-11(16)12(17)6-8/h2-3,6,9-10,13-14H,4-5,7H2,1H3,(H,18,19)/t9-,10+,13+,14-/m0/s1
• InChIKey: MNKGXKCZJVGVKH-PJQZNRQZSA-N
• XLogP: 2.26
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.76
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?

The IUPAC name of 4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide (CID 91784239) is 4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide.

What is the SMILES notation for 4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?

The canonical SMILES for 4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide is COC[C@@H]1[C@H](NC(=O)c2ccc(Cl)c(F)c2)[C@@H]2CCO[C@H]12.

What is the InChIKey of 4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?

The InChIKey is MNKGXKCZJVGVKH-PJQZNRQZSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-20-7-10-13(9-4-5-21-14(9)10)18-15(19)8-2-3-11(16)12(17)6-8/h2-3,6,9-10,13-14H,4-5,7H2,1H3,(H,18,19)/t9-,10+,13+,14-/m0/s1.

What are the key properties of 4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?

4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide has a molecular weight of 313.76 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide is sourced from PubChem (CID 91784239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).