(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H16FNO2 — CID 51440862

IUPAC(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc(F)cc2CN1Cc1ccccc1
InChIInChI=1S/C17H16FNO2/c18-15-7-6-13-9-16(17(20)21)19(11-14(13)8-15)10-12-4-2-1-3-5-12/h1-8,16H,9-11H2,(H,20,21)/t16-/m0/s1
InChIKeyQAUZUKSVTGXKQS-INIZCTEOSA-N
MW285.32 g/mol
LogP2.84
Rot. Bonds3

About (3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 51440862) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is (3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID51440862
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc(F)cc2CN1Cc1ccccc1
InChIInChI=1S/C17H16FNO2/c18-15-7-6-13-9-16(17(20)21)19(11-14(13)8-15)10-12-4-2-1-3-5-12/h1-8,16H,9-11H2,(H,20,21)/t16-/m0/s1
InChIKeyQAUZUKSVTGXKQS-INIZCTEOSA-N
XLogP2.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440874
7-fluoro-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432572
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
(3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440910
(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-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432641
2-benzyl-5-fluoro-1,3-dihydroisoindole;hydrochloride
CID 162343848
2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432665
(3S)-2-benzyl-7-[2-(2,3-dihydro-1H-indol-3-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10274183
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 51440862) is (3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccc(F)cc2CN1Cc1ccccc1.
What is the InChIKey of (3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QAUZUKSVTGXKQS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16FNO2/c18-15-7-6-13-9-16(17(20)21)19(11-14(13)8-15)10-12-4-2-1-3-5-12/h1-8,16H,9-11H2,(H,20,21)/t16-/m0/s1.
What are the key properties of (3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 51440862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).