(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C23H19F2NO — CID 92767988

IUPAC(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1ccc([C@H]2c3ccccc3CCN2C(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H19F2NO/c1-15-6-8-17(9-7-15)22-19-5-3-2-4-16(19)12-13-26(22)23(27)18-10-11-20(24)21(25)14-18/h2-11,14,22H,12-13H2,1H3/t22-/m0/s1
InChIKeyUKGCSCQAYSLIRO-QFIPXVFZSA-N
MW363.41 g/mol
LogP5.06
Rot. Bonds2

About (3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 92767988) has the molecular formula C23H19F2NO and a molecular weight of 363.41 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID92767988
Molecular FormulaC23H19F2NO
Molecular Weight363.41 g/mol
Exact Mass363.14
IUPAC Name(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1ccc([C@H]2c3ccccc3CCN2C(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H19F2NO/c1-15-6-8-17(9-7-15)22-19-5-3-2-4-16(19)12-13-26(22)23(27)18-10-11-20(24)21(25)14-18/h2-11,14,22H,12-13H2,1H3/t22-/m0/s1
InChIKeyUKGCSCQAYSLIRO-QFIPXVFZSA-N
XLogP5.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 55.06
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
(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
(2,5-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92768096
[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772834
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92767919
furan-2-yl-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 42691571
1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92818850
[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 46095577
(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095397
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297
3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 92757749

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 92767988) is (3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1ccc([C@H]2c3ccccc3CCN2C(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is UKGCSCQAYSLIRO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19F2NO/c1-15-6-8-17(9-7-15)22-19-5-3-2-4-16(19)12-13-26(22)23(27)18-10-11-20(24)21(25)14-18/h2-11,14,22H,12-13H2,1H3/t22-/m0/s1.
What are the key properties of (3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 363.41 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 92767988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).