(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid

C21H24FN3O3 — CID 175596700

IUPAC(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid
SMILESNC(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.O=C(O)N1CCCC1
InChIInChI=1S/C16H15FN2O.C5H9NO2/c17-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-19(15)16(18)20;7-5(8)6-3-1-2-4-6/h1-8,15H,9-10H2,(H2,18,20);1-4H2,(H,7,8)/t15-;/m0./s1
InChIKeyWHPMANPVJSMNGZ-RSAXXLAASA-N
MW385.44 g/mol
LogP3.61
Rot. Bonds1

About (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid

(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid (PubChem CID 175596700) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid
PubChem CID175596700
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid
SMILESNC(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.O=C(O)N1CCCC1
InChIInChI=1S/C16H15FN2O.C5H9NO2/c17-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-19(15)16(18)20;7-5(8)6-3-1-2-4-6/h1-8,15H,9-10H2,(H2,18,20);1-4H2,(H,7,8)/t15-;/m0./s1
InChIKeyWHPMANPVJSMNGZ-RSAXXLAASA-N
XLogP3.61
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
[3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 156506046
3-[[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]methyl]azetidine-1-carboxylic acid
CID 155390387
1,3-dioxan-2-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111442
(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095527
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 155397656
[(1R,4R)-4-amino-2-oxabicyclo[2.2.1]heptan-1-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111306
[1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone
CID 155741879
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid?
The IUPAC name of (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid (CID 175596700) is (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid is NC(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.O=C(O)N1CCCC1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid?
The InChIKey is WHPMANPVJSMNGZ-RSAXXLAASA-N. The full InChI is InChI=1S/C16H15FN2O.C5H9NO2/c17-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-19(15)16(18)20;7-5(8)6-3-1-2-4-6/h1-8,15H,9-10H2,(H2,18,20);1-4H2,(H,7,8)/t15-;/m0./s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid?
(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175596700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).