N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide

C25H20FN3O3S — CID 167841112

IUPACN-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CCc2ccccc2N1S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C25H20FN3O3S/c26-19-9-11-20(12-10-19)28-25(30)23-13-8-17-4-1-2-6-22(17)29(23)33(31,32)24-7-3-5-18-16-27-15-14-21(18)24/h1-7,9-12,14-16,23H,8,13H2,(H,28,30)
InChIKeyMIXFRCMVXWBPQW-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.52
Rot. Bonds4

About N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide

N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide (PubChem CID 167841112) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide
PubChem CID167841112
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC NameN-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CCc2ccccc2N1S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C25H20FN3O3S/c26-19-9-11-20(12-10-19)28-25(30)23-13-8-17-4-1-2-6-22(17)29(23)33(31,32)24-7-3-5-18-16-27-15-14-21(18)24/h1-7,9-12,14-16,23H,8,13H2,(H,28,30)
InChIKeyMIXFRCMVXWBPQW-UHFFFAOYSA-N
XLogP4.52
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide with MolForge

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Related Compounds

1-(benzenesulfonyl)-N-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 126803928
1-(3-carbamoylphenyl)sulfonyl-N-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 167828439
2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid
CID 64616827
1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea
CID 129387721
1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride
CID 139614671
1-isoquinolin-5-ylsulfonyl-N-(2-phenylethyl)piperidine-4-carboxamide
CID 42476381
5-(2,6-dimethylpiperazin-1-yl)sulfonylisoquinoline
CID 63909819
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
2-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 109141427
N-(1-naphthalen-1-ylsulfonylindazol-5-yl)piperidine-4-carboxamide
CID 24771070
N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide
CID 19764606
1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide (CID 167841112) is N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide is O=C(Nc1ccc(F)cc1)C1CCc2ccccc2N1S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide?
The InChIKey is MIXFRCMVXWBPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c26-19-9-11-20(12-10-19)28-25(30)23-13-8-17-4-1-2-6-22(17)29(23)33(31,32)24-7-3-5-18-16-27-15-14-21(18)24/h1-7,9-12,14-16,23H,8,13H2,(H,28,30).
What are the key properties of N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide?
N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 167841112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).