2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid

C13H12FNO3 — CID 163371381

IUPAC2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid
SMILESO=C(O)CN1CC2(CC2)c2cc(F)ccc2C1=O
InChIInChI=1S/C13H12FNO3/c14-8-1-2-9-10(5-8)13(3-4-13)7-15(12(9)18)6-11(16)17/h1-2,5H,3-4,6-7H2,(H,16,17)
InChIKeyQCSDBALSOKLBGR-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.40
Rot. Bonds2

About 2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid

2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid (PubChem CID 163371381) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid
PubChem CID163371381
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid
SMILESO=C(O)CN1CC2(CC2)c2cc(F)ccc2C1=O
InChIInChI=1S/C13H12FNO3/c14-8-1-2-9-10(5-8)13(3-4-13)7-15(12(9)18)6-11(16)17/h1-2,5H,3-4,6-7H2,(H,16,17)
InChIKeyQCSDBALSOKLBGR-UHFFFAOYSA-N
XLogP1.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid?
The IUPAC name of 2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid (CID 163371381) is 2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid.
What is the SMILES notation for 2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid?
The canonical SMILES for 2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid is O=C(O)CN1CC2(CC2)c2cc(F)ccc2C1=O.
What is the InChIKey of 2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid?
The InChIKey is QCSDBALSOKLBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c14-8-1-2-9-10(5-8)13(3-4-13)7-15(12(9)18)6-11(16)17/h1-2,5H,3-4,6-7H2,(H,16,17).
What are the key properties of 2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid?
2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid has a molecular weight of 249.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid is sourced from PubChem (CID 163371381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).