(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C22H17ClFNO — CID 46095397

IUPAC(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCc2ccccc2C1c1ccccc1F
InChIInChI=1S/C22H17ClFNO/c23-17-11-9-16(10-12-17)22(26)25-14-13-15-5-1-2-6-18(15)21(25)19-7-3-4-8-20(19)24/h1-12,21H,13-14H2
InChIKeyWJGVATBBOKPAIJ-UHFFFAOYSA-N
MW365.84 g/mol
LogP5.27
Rot. Bonds2

About (4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 46095397) has the molecular formula C22H17ClFNO and a molecular weight of 365.84 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID46095397
Molecular FormulaC22H17ClFNO
Molecular Weight365.84 g/mol
Exact Mass365.10
IUPAC Name(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCc2ccccc2C1c1ccccc1F
InChIInChI=1S/C22H17ClFNO/c23-17-11-9-16(10-12-17)22(26)25-14-13-15-5-1-2-6-18(15)21(25)19-7-3-4-8-20(19)24/h1-12,21H,13-14H2
InChIKeyWJGVATBBOKPAIJ-UHFFFAOYSA-N
XLogP5.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.84
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92762278
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone
CID 92773135
[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-difluorophenyl)methanone
CID 46095608
[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 46095577
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769149
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769148
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92767919
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylphenyl)methanone
CID 92767557
[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92771784
[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 42691566
(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095527
(3-chlorophenyl)-[1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095487

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 46095397) is (4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCc2ccccc2C1c1ccccc1F.
What is the InChIKey of (4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is WJGVATBBOKPAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO/c23-17-11-9-16(10-12-17)22(26)25-14-13-15-5-1-2-6-18(15)21(25)19-7-3-4-8-20(19)24/h1-12,21H,13-14H2.
What are the key properties of (4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 365.84 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 46095397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).