7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride

C15H15ClFNO2S — CID 71432572

IUPAC7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1Cc2ccc(F)cc2CN1Cc1cccs1
InChIInChI=1S/C15H14FNO2S.ClH/c16-12-4-3-10-7-14(15(18)19)17(8-11(10)6-12)9-13-2-1-5-20-13;/h1-6,14H,7-9H2,(H,18,19);1H
InChIKeyAAHGBNIRCAJKEM-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.32
Rot. Bonds3

About 7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride

7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 71432572) has the molecular formula C15H15ClFNO2S and a molecular weight of 327.81 g/mol. Its IUPAC name is 7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
PubChem CID71432572
Molecular FormulaC15H15ClFNO2S
Molecular Weight327.81 g/mol
Exact Mass327.05
IUPAC Name7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1Cc2ccc(F)cc2CN1Cc1cccs1
InChIInChI=1S/C15H14FNO2S.ClH/c16-12-4-3-10-7-14(15(18)19)17(8-11(10)6-12)9-13-2-1-5-20-13;/h1-6,14H,7-9H2,(H,18,19);1H
InChIKeyAAHGBNIRCAJKEM-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440862
(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440874
2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432644
7-chloro-2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432613
(3S)-2-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895990
(3R)-2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702048
2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432641
(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 94882244
(3S)-2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895999
2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65062121
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440910

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride (CID 71432572) is 7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1Cc2ccc(F)cc2CN1Cc1cccs1.
What is the InChIKey of 7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is AAHGBNIRCAJKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S.ClH/c16-12-4-3-10-7-14(15(18)19)17(8-11(10)6-12)9-13-2-1-5-20-13;/h1-6,14H,7-9H2,(H,18,19);1H.
What are the key properties of 7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride?
7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 71432572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).