5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide

C20H25FN2O3 — CID 155492898

About 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide

5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (PubChem CID 155492898) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
• PubChem CID: 155492898
• Molecular Formula: C20H25FN2O3
• Molecular Weight: 360.43 g/mol
• Exact Mass: 360.18
• IUPAC Name: 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
• SMILES: CCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3cc(F)ccc3C)[C@H]3CC[C@]2(C1)O3
• InChI: InChI=1S/C20H25FN2O3/c1-3-18(24)23-10-16-15(17-6-7-20(16,11-23)26-17)9-22-19(25)14-8-13(21)5-4-12(14)2/h4-5,8,15-17H,3,6-7,9-11H2,1-2H3,(H,22,25)/t15-,16+,17+,20+/m0/s1
• InChIKey: YJAHKJIUSLLYIY-TVKQPGBESA-N
• XLogP: 2.28
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.43
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?

The IUPAC name of 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (CID 155492898) is 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.

What is the SMILES notation for 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?

The canonical SMILES for 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is CCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3cc(F)ccc3C)[C@H]3CC[C@]2(C1)O3.

What is the InChIKey of 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?

The InChIKey is YJAHKJIUSLLYIY-TVKQPGBESA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-3-18(24)23-10-16-15(17-6-7-20(16,11-23)26-17)9-22-19(25)14-8-13(21)5-4-12(14)2/h4-5,8,15-17H,3,6-7,9-11H2,1-2H3,(H,22,25)/t15-,16+,17+,20+/m0/s1.

What are the key properties of 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?

5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide has a molecular weight of 360.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-propanoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is sourced from PubChem (CID 155492898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).