7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C20H24FNO4 — CID 155957767

IUPAC7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cc(F)cc2c1CCN(C(=O)CC1CCCC3(CCC3)O1)C2
InChIInChI=1S/C20H24FNO4/c21-14-9-13-12-22(8-4-16(13)17(10-14)19(24)25)18(23)11-15-3-1-5-20(26-15)6-2-7-20/h9-10,15H,1-8,11-12H2,(H,24,25)
InChIKeyFKAFQSBPBNSTPU-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.29
Rot. Bonds3

About 7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 155957767) has the molecular formula C20H24FNO4 and a molecular weight of 361.41 g/mol. Its IUPAC name is 7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID155957767
Molecular FormulaC20H24FNO4
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cc(F)cc2c1CCN(C(=O)CC1CCCC3(CCC3)O1)C2
InChIInChI=1S/C20H24FNO4/c21-14-9-13-12-22(8-4-16(13)17(10-14)19(24)25)18(23)11-15-3-1-5-20(26-15)6-2-7-20/h9-10,15H,1-8,11-12H2,(H,24,25)
InChIKeyFKAFQSBPBNSTPU-UHFFFAOYSA-N
XLogP3.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 155957767) is 7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(O)c1cc(F)cc2c1CCN(C(=O)CC1CCCC3(CCC3)O1)C2.
What is the InChIKey of 7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is FKAFQSBPBNSTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4/c21-14-9-13-12-22(8-4-16(13)17(10-14)19(24)25)18(23)11-15-3-1-5-20(26-15)6-2-7-20/h9-10,15H,1-8,11-12H2,(H,24,25).
What are the key properties of 7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 361.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 155957767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).