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

C21H23FN4O2 — CID 155500331

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

2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (PubChem CID 155500331) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
• PubChem CID: 155500331
• Molecular Formula: C21H23FN4O2
• Molecular Weight: 382.44 g/mol
• Exact Mass: 382.18
• IUPAC Name: 2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
• SMILES: Cc1nccnc1N1C[C@@H]2[C@H](CNC(=O)c3ccccc3F)[C@H]3CC[C@]2(C1)O3
• InChI: InChI=1S/C21H23FN4O2/c1-13-19(24-9-8-23-13)26-11-16-15(18-6-7-21(16,12-26)28-18)10-25-20(27)14-4-2-3-5-17(14)22/h2-5,8-9,15-16,18H,6-7,10-12H2,1H3,(H,25,27)/t15-,16+,18+,21+/m0/s1
• InChIKey: FWLFXCIVQDZVLO-LTVCHDBBSA-N
• XLogP: 2.34
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.44
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (CID 155500331) is 2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is Cc1nccnc1N1C[C@@H]2[C@H](CNC(=O)c3ccccc3F)[C@H]3CC[C@]2(C1)O3.

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

The InChIKey is FWLFXCIVQDZVLO-LTVCHDBBSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-13-19(24-9-8-23-13)26-11-16-15(18-6-7-21(16,12-26)28-18)10-25-20(27)14-4-2-3-5-17(14)22/h2-5,8-9,15-16,18H,6-7,10-12H2,1H3,(H,25,27)/t15-,16+,18+,21+/m0/s1.

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

2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide has a molecular weight of 382.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is sourced from PubChem (CID 155500331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).