7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one

C24H20FN3O5 — CID 171105667

About 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one

7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one (PubChem CID 171105667) has the molecular formula C24H20FN3O5 and a molecular weight of 449.44 g/mol. Its IUPAC name is 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171105667
• Molecular Formula: C24H20FN3O5
• Molecular Weight: 449.44 g/mol
• Exact Mass: 449.14
• IUPAC Name: 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one
• SMILES: COc1nc(N2CC3(COC3)C2)c2c(=O)oc(-c3cc(O)cc4cccc(F)c34)c(C)c2n1
• InChI: InChI=1S/C24H20FN3O5/c1-12-19-18(21(27-23(26-19)31-2)28-8-24(9-28)10-32-11-24)22(30)33-20(12)15-7-14(29)6-13-4-3-5-16(25)17(13)15/h3-7,29H,8-11H2,1-2H3
• InChIKey: XWEKBMZAASGRAC-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 97.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.44
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one (CID 171105667) is 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one?

The canonical SMILES for 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one is COc1nc(N2CC3(COC3)C2)c2c(=O)oc(-c3cc(O)cc4cccc(F)c34)c(C)c2n1.

What is the InChIKey of 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one?

The InChIKey is XWEKBMZAASGRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5/c1-12-19-18(21(27-23(26-19)31-2)28-8-24(9-28)10-32-11-24)22(30)33-20(12)15-7-14(29)6-13-4-3-5-16(25)17(13)15/h3-7,29H,8-11H2,1-2H3.

What are the key properties of 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one?

7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one has a molecular weight of 449.44 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171105667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).