5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride

C21H21ClF2N2O3 — CID 129114132

IUPAC5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride
SMILESCOCCN[C@@H](C)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1.Cl
InChIInChI=1S/C21H20F2N2O3.ClH/c1-12(24-8-9-28-2)13-10-17(22)19(18(23)11-13)20(26)15-4-3-5-16-14(15)6-7-25-21(16)27;/h3-7,10-12,24H,8-9H2,1-2H3,(H,25,27);1H/t12-;/m0./s1
InChIKeyOFNAZQBEVDKMPK-YDALLXLXSA-N
MW422.86 g/mol
LogP3.76
Rot. Bonds7

About 5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride

5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride (PubChem CID 129114132) has the molecular formula C21H21ClF2N2O3 and a molecular weight of 422.86 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride
PubChem CID129114132
Molecular FormulaC21H21ClF2N2O3
Molecular Weight422.86 g/mol
Exact Mass422.12
IUPAC Name5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride
SMILESCOCCN[C@@H](C)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1.Cl
InChIInChI=1S/C21H20F2N2O3.ClH/c1-12(24-8-9-28-2)13-10-17(22)19(18(23)11-13)20(26)15-4-3-5-16-14(15)6-7-25-21(16)27;/h3-7,10-12,24H,8-9H2,1-2H3,(H,25,27);1H/t12-;/m0./s1
InChIKeyOFNAZQBEVDKMPK-YDALLXLXSA-N
XLogP3.76
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride with MolForge

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Related Compounds

(2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide
CID 129114064
[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid
CID 129114259
[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid
CID 118326284
5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one
CID 129114563
2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide
CID 129114020
N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907038
N-[(2R)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907040
[(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid
CID 129114317
2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide
CID 129114142
1-(4-fluorophenyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]ethanamine
CID 104561982
(1S)-N-(2-methoxyethyl)-1-(4-methylphenyl)ethanamine
CID 26601188
3-[1-(2-methoxyethylamino)ethyl]benzonitrile
CID 43756311

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride?
The IUPAC name of 5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride (CID 129114132) is 5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride?
The canonical SMILES for 5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride is COCCN[C@@H](C)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1.Cl.
What is the InChIKey of 5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride?
The InChIKey is OFNAZQBEVDKMPK-YDALLXLXSA-N. The full InChI is InChI=1S/C21H20F2N2O3.ClH/c1-12(24-8-9-28-2)13-10-17(22)19(18(23)11-13)20(26)15-4-3-5-16-14(15)6-7-25-21(16)27;/h3-7,10-12,24H,8-9H2,1-2H3,(H,25,27);1H/t12-;/m0./s1.
What are the key properties of 5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride?
5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride has a molecular weight of 422.86 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 129114132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).