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

C15H16FNO3 — CID 163371812

IUPAC2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid
SMILESCC(F)c1ccc2c(c1)C1(CC1)CN(CC(=O)O)C2=O
InChIInChI=1S/C15H16FNO3/c1-9(16)10-2-3-11-12(6-10)15(4-5-15)8-17(14(11)20)7-13(18)19/h2-3,6,9H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyBKAVFCQNAWEGEU-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.29
Rot. Bonds3

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

2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid (PubChem CID 163371812) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid
PubChem CID163371812
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid
SMILESCC(F)c1ccc2c(c1)C1(CC1)CN(CC(=O)O)C2=O
InChIInChI=1S/C15H16FNO3/c1-9(16)10-2-3-11-12(6-10)15(4-5-15)8-17(14(11)20)7-13(18)19/h2-3,6,9H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyBKAVFCQNAWEGEU-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-6-propan-2-ylspiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 171660016
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide
CID 163371937
methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
CID 163371462
methyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate
CID 163371504
2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371391
6-bromo-2-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 166106479
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide
CID 163371396
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide
CID 163370956
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-methyl-2-oxo-1H-pyridin-3-yl)acetamide
CID 163371736
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide
CID 163372085
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide
CID 163371757
2-(5-methyl-3-oxo-1H-isoindol-2-yl)acetic acid
CID 115023854

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
The IUPAC name of 2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid (CID 163371812) is 2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
The canonical SMILES for 2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid is CC(F)c1ccc2c(c1)C1(CC1)CN(CC(=O)O)C2=O.
What is the InChIKey of 2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
The InChIKey is BKAVFCQNAWEGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-9(16)10-2-3-11-12(6-10)15(4-5-15)8-17(14(11)20)7-13(18)19/h2-3,6,9H,4-5,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid?
2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid has a molecular weight of 277.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid is sourced from PubChem (CID 163371812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).