N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C19H21FN2O — CID 113216117

IUPACN-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(NC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O/c1-19(2,16-7-9-17(20)10-8-16)21-18(23)22-12-11-14-5-3-4-6-15(14)13-22/h3-10H,11-13H2,1-2H3,(H,21,23)
InChIKeyJVFNQVSWSSCIGT-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.83
Rot. Bonds2

About N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 113216117) has the molecular formula C19H21FN2O and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID113216117
Molecular FormulaC19H21FN2O
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC NameN-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(NC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O/c1-19(2,16-7-9-17(20)10-8-16)21-18(23)22-12-11-14-5-3-4-6-15(14)13-22/h3-10H,11-13H2,1-2H3,(H,21,23)
InChIKeyJVFNQVSWSSCIGT-UHFFFAOYSA-N
XLogP3.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 113216150
N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
N-[2-(4-fluorophenyl)propan-2-yl]-4-methylpiperazine-1-carboxamide
CID 110469745
N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108915109
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 113214312
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834313
N-[2-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3822630
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771054
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(4-methylphenyl)propan-1-one;methanol
CID 143161512

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 113216117) is N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(NC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is JVFNQVSWSSCIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O/c1-19(2,16-7-9-17(20)10-8-16)21-18(23)22-12-11-14-5-3-4-6-15(14)13-22/h3-10H,11-13H2,1-2H3,(H,21,23).
What are the key properties of N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 113216117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).