ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione

C20H22FNO2 — CID 170615705

IUPACethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
SMILESCC.CC(=O)C(=O)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C18H16FNO2.C2H6/c1-12(21)18(22)20-11-10-13-4-2-3-5-16(13)17(20)14-6-8-15(19)9-7-14;1-2/h2-9,17H,10-11H2,1H3;1-2H3
InChIKeyGRWOXSHJMJOTGJ-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.91
Rot. Bonds2

About ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione

ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione (PubChem CID 170615705) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione.

Molecular Properties

Compound Nameethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
PubChem CID170615705
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Nameethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
SMILESCC.CC(=O)C(=O)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C18H16FNO2.C2H6/c1-12(21)18(22)20-11-10-13-4-2-3-5-16(13)17(20)14-6-8-15(19)9-7-14;1-2/h2-9,17H,10-11H2,1H3;1-2H3
InChIKeyGRWOXSHJMJOTGJ-UHFFFAOYSA-N
XLogP3.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 155397656
[3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid
CID 156506201
1,3-dioxan-2-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111442
(2,2,2-trifluoroacetyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390478
(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095527
(1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen
CID 156795998
(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
CID 175722692
[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401898
(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid
CID 175596700

Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione?
The IUPAC name of ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione (CID 170615705) is ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione.
What is the SMILES notation for ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione?
The canonical SMILES for ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione is CC.CC(=O)C(=O)N1CCc2ccccc2C1c1ccc(F)cc1.
What is the InChIKey of ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione?
The InChIKey is GRWOXSHJMJOTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2.C2H6/c1-12(21)18(22)20-11-10-13-4-2-3-5-16(13)17(20)14-6-8-15(19)9-7-14;1-2/h2-9,17H,10-11H2,1H3;1-2H3.
What are the key properties of ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione?
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione has a molecular weight of 327.40 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione is sourced from PubChem (CID 170615705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).