ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one

C16H20F2N4O2 — CID 176950872

About ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one

ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 176950872) has the molecular formula C16H20F2N4O2 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 176950872
• Molecular Formula: C16H20F2N4O2
• Molecular Weight: 338.36 g/mol
• Exact Mass: 338.16
• IUPAC Name: ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one
• SMILES: CC.Cc1ncc2c(N3CCCOC4C(F)C43)nc(=O)[nH]c2c1F
• InChI: InChI=1S/C14H14F2N4O2.C2H6/c1-6-8(15)10-7(5-17-6)13(19-14(21)18-10)20-3-2-4-22-12-9(16)11(12)20;1-2/h5,9,11-12H,2-4H2,1H3,(H,18,19,21);1-2H3
• InChIKey: XJROYQOHAHXLJP-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.36
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one?

The IUPAC name of ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one (CID 176950872) is ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one.

What is the SMILES notation for ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one?

The canonical SMILES for ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one is CC.Cc1ncc2c(N3CCCOC4C(F)C43)nc(=O)[nH]c2c1F.

What is the InChIKey of ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one?

The InChIKey is XJROYQOHAHXLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O2.C2H6/c1-6-8(15)10-7(5-17-6)13(19-14(21)18-10)20-3-2-4-22-12-9(16)11(12)20;1-2/h5,9,11-12H,2-4H2,1H3,(H,18,19,21);1-2H3.

What are the key properties of ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one?

ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 338.36 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;8-fluoro-4-(8-fluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-7-methyl-1H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 176950872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).