methyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate

C15H13F4NO3 — CID 163371171

IUPACmethyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1CC2(CC2)c2c(ccc(C(F)(F)F)c2F)C1=O
InChIInChI=1S/C15H13F4NO3/c1-23-10(21)6-20-7-14(4-5-14)11-8(13(20)22)2-3-9(12(11)16)15(17,18)19/h2-3H,4-7H2,1H3
InChIKeyMTQWPCICLZYUJF-UHFFFAOYSA-N
MW331.26 g/mol
LogP2.50
Rot. Bonds2

About methyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate

methyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (PubChem CID 163371171) has the molecular formula C15H13F4NO3 and a molecular weight of 331.26 g/mol. Its IUPAC name is methyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
PubChem CID163371171
Molecular FormulaC15H13F4NO3
Molecular Weight331.26 g/mol
Exact Mass331.08
IUPAC Namemethyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1CC2(CC2)c2c(ccc(C(F)(F)F)c2F)C1=O
InChIInChI=1S/C15H13F4NO3/c1-23-10(21)6-20-7-14(4-5-14)11-8(13(20)22)2-3-9(12(11)16)15(17,18)19/h2-3H,4-7H2,1H3
InChIKeyMTQWPCICLZYUJF-UHFFFAOYSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (CID 163371171) is methyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is COC(=O)CN1CC2(CC2)c2c(ccc(C(F)(F)F)c2F)C1=O.
What is the InChIKey of methyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The InChIKey is MTQWPCICLZYUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4NO3/c1-23-10(21)6-20-7-14(4-5-14)11-8(13(20)22)2-3-9(12(11)16)15(17,18)19/h2-3H,4-7H2,1H3.
What are the key properties of methyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
methyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate has a molecular weight of 331.26 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is sourced from PubChem (CID 163371171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).