5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one

C28H35FN6O3 — CID 167108249

About 5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one

5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one (PubChem CID 167108249) has the molecular formula C28H35FN6O3 and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one.

Molecular Properties

• Compound Name: 5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one
• PubChem CID: 167108249
• Molecular Formula: C28H35FN6O3
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.28
• IUPAC Name: 5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one
• SMILES: CCOc1cc(C(C)N2CC3(COC3)c3c(CN(C)C)cc(Cn4ccnc4NC)cc3C2=O)ncc1F
• InChI: InChI=1S/C28H35FN6O3/c1-6-38-24-11-23(32-12-22(24)29)18(2)35-15-28(16-37-17-28)25-20(14-33(4)5)9-19(10-21(25)26(35)36)13-34-8-7-31-27(34)30-3/h7-12,18H,6,13-17H2,1-5H3,(H,30,31)
• InChIKey: PDWXSOXJNCNSTP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one?

The IUPAC name of 5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one (CID 167108249) is 5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one.

What is the SMILES notation for 5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one?

The canonical SMILES for 5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one is CCOc1cc(C(C)N2CC3(COC3)c3c(CN(C)C)cc(Cn4ccnc4NC)cc3C2=O)ncc1F.

What is the InChIKey of 5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one?

The InChIKey is PDWXSOXJNCNSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3/c1-6-38-24-11-23(32-12-22(24)29)18(2)35-15-28(16-37-17-28)25-20(14-33(4)5)9-19(10-21(25)26(35)36)13-34-8-7-31-27(34)30-3/h7-12,18H,6,13-17H2,1-5H3,(H,30,31).

What are the key properties of 5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one?

5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one has a molecular weight of 522.63 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one is sourced from PubChem (CID 167108249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).