N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide

C19H16F2N2O2 — CID 75456773

IUPACN-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide
SMILESO=C(NCC(O)Cc1ccc(F)cc1F)c1nccc2ccccc12
InChIInChI=1S/C19H16F2N2O2/c20-14-6-5-13(17(21)10-14)9-15(24)11-23-19(25)18-16-4-2-1-3-12(16)7-8-22-18/h1-8,10,15,24H,9,11H2,(H,23,25)
InChIKeyVCTPYXBLHFXRDG-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.85
Rot. Bonds5

About N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide

N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide (PubChem CID 75456773) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide
PubChem CID75456773
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide
SMILESO=C(NCC(O)Cc1ccc(F)cc1F)c1nccc2ccccc12
InChIInChI=1S/C19H16F2N2O2/c20-14-6-5-13(17(21)10-14)9-15(24)11-23-19(25)18-16-4-2-1-3-12(16)7-8-22-18/h1-8,10,15,24H,9,11H2,(H,23,25)
InChIKeyVCTPYXBLHFXRDG-UHFFFAOYSA-N
XLogP2.85
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide
CID 94824692
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243
N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 86791331
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-[2-(4-fluorophenyl)ethyl]isoquinoline-1-carboxamide
CID 52786806
N-(3-amino-2-methylpropyl)isoquinoline-1-carboxamide
CID 62667809
N-[2-(methylamino)propyl]isoquinoline-1-carboxamide;dihydrochloride
CID 120831709
N-(2,6-difluorophenyl)isoquinoline-1-carboxamide;hydrochloride
CID 162171577
ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398853
N-(6-fluoro-2-pyridinyl)isoquinoline-1-carboxamide
CID 104820920
N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide
CID 113276128
N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide
CID 106288137

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide (CID 75456773) is N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide is O=C(NCC(O)Cc1ccc(F)cc1F)c1nccc2ccccc12.
What is the InChIKey of N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide?
The InChIKey is VCTPYXBLHFXRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c20-14-6-5-13(17(21)10-14)9-15(24)11-23-19(25)18-16-4-2-1-3-12(16)7-8-22-18/h1-8,10,15,24H,9,11H2,(H,23,25).
What are the key properties of N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide?
N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide has a molecular weight of 342.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 75456773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).