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

C22H17ClFNO — CID 46095577

IUPAC[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCc2ccccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClFNO/c23-17-11-9-16(10-12-17)21-18-6-2-1-5-15(18)13-14-25(21)22(26)19-7-3-4-8-20(19)24/h1-12,21H,13-14H2
InChIKeyPGJFDRNBYFEUQF-UHFFFAOYSA-N
MW365.84 g/mol
LogP5.27
Rot. Bonds2

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

[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone (PubChem CID 46095577) has the molecular formula C22H17ClFNO and a molecular weight of 365.84 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
PubChem CID46095577
Molecular FormulaC22H17ClFNO
Molecular Weight365.84 g/mol
Exact Mass365.10
IUPAC Name[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCc2ccccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClFNO/c23-17-11-9-16(10-12-17)21-18-6-2-1-5-15(18)13-14-25(21)22(26)19-7-3-4-8-20(19)24/h1-12,21H,13-14H2
InChIKeyPGJFDRNBYFEUQF-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

[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-difluorophenyl)methanone
CID 46095608
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
(2-fluorophenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400518
(2,5-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92768096
(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095397
(E)-1-[(1S)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 92757887
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
CID 92769029
1-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 92758297
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylphenyl)methanone
CID 92767557
(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095527
[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095510
(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92767988

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone (CID 46095577) is [1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CCc2ccccc2C1c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone?
The InChIKey is PGJFDRNBYFEUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO/c23-17-11-9-16(10-12-17)21-18-6-2-1-5-15(18)13-14-25(21)22(26)19-7-3-4-8-20(19)24/h1-12,21H,13-14H2.
What are the key properties of [1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone?
[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)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 [1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 46095577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).