[1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone

C20H20F2N2O — CID 155741879

IUPAC[1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCc2ccccc2C1c1ccc(F)cc1F
InChIInChI=1S/C20H20F2N2O/c21-15-7-8-17(18(22)13-15)19-16-6-2-1-5-14(16)9-12-24(19)20(25)23-10-3-4-11-23/h1-2,5-8,13,19H,3-4,9-12H2
InChIKeyJZJSAEQEGMPSHM-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.13
Rot. Bonds1

About [1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone

[1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 155741879) has the molecular formula C20H20F2N2O and a molecular weight of 342.39 g/mol. Its IUPAC name is [1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID155741879
Molecular FormulaC20H20F2N2O
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name[1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCc2ccccc2C1c1ccc(F)cc1F
InChIInChI=1S/C20H20F2N2O/c21-15-7-8-17(18(22)13-15)19-16-6-2-1-5-14(16)9-12-24(19)20(25)23-10-3-4-11-23/h1-2,5-8,13,19H,3-4,9-12H2
InChIKeyJZJSAEQEGMPSHM-UHFFFAOYSA-N
XLogP4.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 155397656
(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid
CID 175596700
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
CID 92769029
1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 167564839
tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate
CID 163402086
(1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92769135
[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92762278
[(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
(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride
CID 155390486
(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095397
(1R)-N-(3-fluorophenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767632

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone (CID 155741879) is [1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCc2ccccc2C1c1ccc(F)cc1F.
What is the InChIKey of [1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JZJSAEQEGMPSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O/c21-15-7-8-17(18(22)13-15)19-16-6-2-1-5-14(16)9-12-24(19)20(25)23-10-3-4-11-23/h1-2,5-8,13,19H,3-4,9-12H2.
What are the key properties of [1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone?
[1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 342.39 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 155741879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).