2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid

C15H12FNO3 — CID 163370991

IUPAC2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid
SMILESC#Cc1ccc2c(c1F)C1(CC1)CN(CC(=O)O)C2=O
InChIInChI=1S/C15H12FNO3/c1-2-9-3-4-10-12(13(9)16)15(5-6-15)8-17(14(10)20)7-11(18)19/h1,3-4H,5-8H2,(H,18,19)
InChIKeyASTNGAVMIFPJTF-UHFFFAOYSA-N
MW273.26 g/mol
LogP1.38
Rot. Bonds2

About 2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid

2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid (PubChem CID 163370991) has the molecular formula C15H12FNO3 and a molecular weight of 273.26 g/mol. Its IUPAC name is 2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid
PubChem CID163370991
Molecular FormulaC15H12FNO3
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Name2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid
SMILESC#Cc1ccc2c(c1F)C1(CC1)CN(CC(=O)O)C2=O
InChIInChI=1S/C15H12FNO3/c1-2-9-3-4-10-12(13(9)16)15(5-6-15)8-17(14(10)20)7-11(18)19/h1,3-4H,5-8H2,(H,18,19)
InChIKeyASTNGAVMIFPJTF-UHFFFAOYSA-N
XLogP1.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid?
The IUPAC name of 2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid (CID 163370991) is 2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid.
What is the SMILES notation for 2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid?
The canonical SMILES for 2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid is C#Cc1ccc2c(c1F)C1(CC1)CN(CC(=O)O)C2=O.
What is the InChIKey of 2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid?
The InChIKey is ASTNGAVMIFPJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3/c1-2-9-3-4-10-12(13(9)16)15(5-6-15)8-17(14(10)20)7-11(18)19/h1,3-4H,5-8H2,(H,18,19).
What are the key properties of 2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid?
2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid has a molecular weight of 273.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethynyl-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetic acid is sourced from PubChem (CID 163370991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).