2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile

C18H17FN2 — CID 86959144

IUPAC2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
SMILESCC1c2cc(F)ccc2CCN1Cc1ccccc1C#N
InChIInChI=1S/C18H17FN2/c1-13-18-10-17(19)7-6-14(18)8-9-21(13)12-16-5-3-2-4-15(16)11-20/h2-7,10,13H,8-9,12H2,1H3
InChIKeyKQOASSRDCNTYOD-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.82
Rot. Bonds2

About 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile

2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile (PubChem CID 86959144) has the molecular formula C18H17FN2 and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
PubChem CID86959144
Molecular FormulaC18H17FN2
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
SMILESCC1c2cc(F)ccc2CCN1Cc1ccccc1C#N
InChIInChI=1S/C18H17FN2/c1-13-18-10-17(19)7-6-14(18)8-9-21(13)12-16-5-3-2-4-15(16)11-20/h2-7,10,13H,8-9,12H2,1H3
InChIKeyKQOASSRDCNTYOD-UHFFFAOYSA-N
XLogP3.82
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-fluoro-1-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 86959190
5-cyclopropyl-3-[[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2-oxazole
CID 124756545
3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86959280
5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 86959237
(1R)-2-[(2-ethylpyrimidin-4-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline
CID 124750999
2-[(2-fluorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 69179698
2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 91838424
7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 86959240
7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 135111864
3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 124751477
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 115644348
2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 64765757

Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile (CID 86959144) is 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile is CC1c2cc(F)ccc2CCN1Cc1ccccc1C#N.
What is the InChIKey of 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The InChIKey is KQOASSRDCNTYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2/c1-13-18-10-17(19)7-6-14(18)8-9-21(13)12-16-5-3-2-4-15(16)11-20/h2-7,10,13H,8-9,12H2,1H3.
What are the key properties of 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile has a molecular weight of 280.35 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 86959144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).