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

C18H14F2N2O2 — CID 94824692

IUPACN-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide
SMILESO=C(NC[C@H](O)c1ccc(F)c(F)c1)c1nccc2ccccc12
InChIInChI=1S/C18H14F2N2O2/c19-14-6-5-12(9-15(14)20)16(23)10-22-18(24)17-13-4-2-1-3-11(13)7-8-21-17/h1-9,16,23H,10H2,(H,22,24)/t16-/m0/s1
InChIKeyYNTMNTOYGWHTCT-INIZCTEOSA-N
MW328.32 g/mol
LogP2.98
Rot. Bonds4

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

N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide (PubChem CID 94824692) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide
PubChem CID94824692
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC NameN-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide
SMILESO=C(NC[C@H](O)c1ccc(F)c(F)c1)c1nccc2ccccc12
InChIInChI=1S/C18H14F2N2O2/c19-14-6-5-12(9-15(14)20)16(23)10-22-18(24)17-13-4-2-1-3-11(13)7-8-21-17/h1-9,16,23H,10H2,(H,22,24)/t16-/m0/s1
InChIKeyYNTMNTOYGWHTCT-INIZCTEOSA-N
XLogP2.98
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]quinoline-2-carboxamide
CID 38511415
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243
N-[3-(2,4-difluorophenyl)-2-hydroxypropyl]isoquinoline-1-carboxamide
CID 75456773
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide
CID 52821972
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide
CID 55652813
N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)thiophene-2-carboxamide
CID 38504188
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
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-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide (CID 94824692) is N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide is O=C(NC[C@H](O)c1ccc(F)c(F)c1)c1nccc2ccccc12.
What is the InChIKey of N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide?
The InChIKey is YNTMNTOYGWHTCT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c19-14-6-5-12(9-15(14)20)16(23)10-22-18(24)17-13-4-2-1-3-11(13)7-8-21-17/h1-9,16,23H,10H2,(H,22,24)/t16-/m0/s1.
What are the key properties of N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide?
N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide has a molecular weight of 328.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 94824692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).