8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one

C28H26ClF2N5O3 — CID 164534559

About 8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one

8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one (PubChem CID 164534559) has the molecular formula C28H26ClF2N5O3 and a molecular weight of 554.00 g/mol. Its IUPAC name is 8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one.

Molecular Properties

• Compound Name: 8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
• PubChem CID: 164534559
• Molecular Formula: C28H26ClF2N5O3
• Molecular Weight: 554.00 g/mol
• Exact Mass: 553.17
• IUPAC Name: 8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCCC6(CC(=O)N6)C5)nc(Cl)nc4c3F)c12
• InChI: InChI=1S/C28H26ClF2N5O3/c1-3-17-20(30)6-5-15-9-16(39-14-38-2)10-18(22(15)17)24-23(31)25-19(12-32-24)26(34-27(29)33-25)36-8-4-7-28(13-36)11-21(37)35-28/h5-6,9-10,12H,3-4,7-8,11,13-14H2,1-2H3,(H,35,37)
• InChIKey: NODGJXCUOUXVRG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.00
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?

The IUPAC name of 8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one (CID 164534559) is 8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one.

What is the SMILES notation for 8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?

The canonical SMILES for 8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one is CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCCC6(CC(=O)N6)C5)nc(Cl)nc4c3F)c12.

What is the InChIKey of 8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?

The InChIKey is NODGJXCUOUXVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N5O3/c1-3-17-20(30)6-5-15-9-16(39-14-38-2)10-18(22(15)17)24-23(31)25-19(12-32-24)26(34-27(29)33-25)36-8-4-7-28(13-36)11-21(37)35-28/h5-6,9-10,12H,3-4,7-8,11,13-14H2,1-2H3,(H,35,37).

What are the key properties of 8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?

8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one has a molecular weight of 554.00 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one is sourced from PubChem (CID 164534559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).