N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H16F2N2O2 — CID 71855307

IUPACN-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCc2ccccc2C1CO
InChIInChI=1S/C17H16F2N2O2/c18-12-5-6-15(14(19)9-12)20-17(23)21-8-7-11-3-1-2-4-13(11)16(21)10-22/h1-6,9,16,22H,7-8,10H2,(H,20,23)
InChIKeyKOBBYCOWOUCLAO-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.09
Rot. Bonds2

About N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71855307) has the molecular formula C17H16F2N2O2 and a molecular weight of 318.32 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71855307
Molecular FormulaC17H16F2N2O2
Molecular Weight318.32 g/mol
Exact Mass318.12
IUPAC NameN-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCc2ccccc2C1CO
InChIInChI=1S/C17H16F2N2O2/c18-12-5-6-15(14(19)9-12)20-17(23)21-8-7-11-3-1-2-4-13(11)16(21)10-22/h1-6,9,16,22H,7-8,10H2,(H,20,23)
InChIKeyKOBBYCOWOUCLAO-UHFFFAOYSA-N
XLogP3.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71917199
(1S)-N-(2-cyclopropylpyrimidin-5-yl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97237067
(1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92769135
(1R)-1-(hydroxymethyl)-N-[3-[(S)-methylsulfinyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97064740
(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227659
(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97085974
(1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121272981
1-(2,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 24819108
(1R)-N-(3-fluorophenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767632
(4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747734
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71917393
1-(hydroxymethyl)-N-(2,2,5,5-tetramethyloxolan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110012858

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71855307) is N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc(F)cc1F)N1CCc2ccccc2C1CO.
What is the InChIKey of N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KOBBYCOWOUCLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2/c18-12-5-6-15(14(19)9-12)20-17(23)21-8-7-11-3-1-2-4-13(11)16(21)10-22/h1-6,9,16,22H,7-8,10H2,(H,20,23).
What are the key properties of N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 318.32 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71855307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).