8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane

C29H30F2N4O4S — CID 176908492

About 8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane

8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane (PubChem CID 176908492) has the molecular formula C29H30F2N4O4S and a molecular weight of 568.65 g/mol. Its IUPAC name is 8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane.

Molecular Properties

• Compound Name: 8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane
• PubChem CID: 176908492
• Molecular Formula: C29H30F2N4O4S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.20
• IUPAC Name: 8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(S(C)=O)nc4c3F)c12
• InChI: InChI=1S/C29H30F2N4O4S/c1-4-19-22(30)7-6-17-12-18(38-16-37-2)13-20(23(17)19)25-24(31)26-21(14-32-25)27(34-28(33-26)40(3)36)35-10-5-8-29(15-35)9-11-39-29/h6-7,12-14H,4-5,8-11,15-16H2,1-3H3
• InChIKey: PTRXBSQKMSKDKR-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane?

The IUPAC name of 8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane (CID 176908492) is 8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane.

What is the SMILES notation for 8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane?

The canonical SMILES for 8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane is CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(S(C)=O)nc4c3F)c12.

What is the InChIKey of 8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane?

The InChIKey is PTRXBSQKMSKDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O4S/c1-4-19-22(30)7-6-17-12-18(38-16-37-2)13-20(23(17)19)25-24(31)26-21(14-32-25)27(34-28(33-26)40(3)36)35-10-5-8-29(15-35)9-11-39-29/h6-7,12-14H,4-5,8-11,15-16H2,1-3H3.

What are the key properties of 8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane?

8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane has a molecular weight of 568.65 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfinylpyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane is sourced from PubChem (CID 176908492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).