3-[[5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]methyl]-1,3-oxazol-2-one

C27H31FN4O4 — CID 169323232

About 3-[[5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]methyl]-1,3-oxazol-2-one

3-[[5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]methyl]-1,3-oxazol-2-one (PubChem CID 169323232) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-[[5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]methyl]-1,3-oxazol-2-one.

Molecular Properties

• Compound Name: 3-[[5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]methyl]-1,3-oxazol-2-one
• PubChem CID: 169323232
• Molecular Formula: C27H31FN4O4
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.23
• IUPAC Name: 3-[[5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]methyl]-1,3-oxazol-2-one
• SMILES: CCOc1cc(C(C)N2CC3(CC3)c3c(CN(C)C)cc(Cn4ccoc4=O)cc3C2=O)ncc1F
• InChI: InChI=1S/C27H31FN4O4/c1-5-35-23-12-22(29-13-21(23)28)17(2)32-16-27(6-7-27)24-19(15-30(3)4)10-18(11-20(24)25(32)33)14-31-8-9-36-26(31)34/h8-13,17H,5-7,14-16H2,1-4H3
• InChIKey: CHNIKUAMYWZTNM-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 80.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]methyl]-1,3-oxazol-2-one (CID 169323232) is 3-[[5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]methyl]-1,3-oxazol-2-one.

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

The canonical SMILES for 3-[[5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]methyl]-1,3-oxazol-2-one is CCOc1cc(C(C)N2CC3(CC3)c3c(CN(C)C)cc(Cn4ccoc4=O)cc3C2=O)ncc1F.

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

The InChIKey is CHNIKUAMYWZTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-5-35-23-12-22(29-13-21(23)28)17(2)32-16-27(6-7-27)24-19(15-30(3)4)10-18(11-20(24)25(32)33)14-31-8-9-36-26(31)34/h8-13,17H,5-7,14-16H2,1-4H3.

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

3-[[5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]methyl]-1,3-oxazol-2-one has a molecular weight of 494.57 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]methyl]-1,3-oxazol-2-one is sourced from PubChem (CID 169323232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).