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

C21H23FN4O2 — CID 155500096

About 4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide

4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (PubChem CID 155500096) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
• PubChem CID: 155500096
• Molecular Formula: C21H23FN4O2
• Molecular Weight: 382.44 g/mol
• Exact Mass: 382.18
• IUPAC Name: 4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
• SMILES: Cc1cc(F)ccc1C(=O)NC[C@H]1[C@H]2CN(c3ncccn3)C[C@]23CC[C@H]1O3
• InChI: InChI=1S/C21H23FN4O2/c1-13-9-14(22)3-4-15(13)19(27)25-10-16-17-11-26(20-23-7-2-8-24-20)12-21(17)6-5-18(16)28-21/h2-4,7-9,16-18H,5-6,10-12H2,1H3,(H,25,27)/t16-,17+,18+,21+/m0/s1
• InChIKey: WHELWXWNDPOWKU-XKGFGPFHSA-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 4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?

The IUPAC name of 4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (CID 155500096) is 4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.

What is the SMILES notation for 4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?

The canonical SMILES for 4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is Cc1cc(F)ccc1C(=O)NC[C@H]1[C@H]2CN(c3ncccn3)C[C@]23CC[C@H]1O3.

What is the InChIKey of 4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?

The InChIKey is WHELWXWNDPOWKU-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-13-9-14(22)3-4-15(13)19(27)25-10-16-17-11-26(20-23-7-2-8-24-20)12-21(17)6-5-18(16)28-21/h2-4,7-9,16-18H,5-6,10-12H2,1H3,(H,25,27)/t16-,17+,18+,21+/m0/s1.

What are the key properties of 4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?

4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-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 4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is sourced from PubChem (CID 155500096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).