2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane

C19H30FN3O2 — CID 164867967

IUPAC2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane
SMILESCC.CN1CCCC1(C)CN1CCc2c(F)cc(C(=O)NO)cc2C1
InChIInChI=1S/C17H24FN3O2.C2H6/c1-17(5-3-6-20(17)2)11-21-7-4-14-13(10-21)8-12(9-15(14)18)16(22)19-23;1-2/h8-9,23H,3-7,10-11H2,1-2H3,(H,19,22);1-2H3
InChIKeyIRPHJWPSOQCKMK-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.81
Rot. Bonds3

About 2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane

2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane (PubChem CID 164867967) has the molecular formula C19H30FN3O2 and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane.

Molecular Properties

Compound Name2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane
PubChem CID164867967
Molecular FormulaC19H30FN3O2
Molecular Weight351.47 g/mol
Exact Mass351.23
IUPAC Name2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane
SMILESCC.CN1CCCC1(C)CN1CCc2c(F)cc(C(=O)NO)cc2C1
InChIInChI=1S/C17H24FN3O2.C2H6/c1-17(5-3-6-20(17)2)11-21-7-4-14-13(10-21)8-12(9-15(14)18)16(22)19-23;1-2/h8-9,23H,3-7,10-11H2,1-2H3,(H,19,22);1-2H3
InChIKeyIRPHJWPSOQCKMK-UHFFFAOYSA-N
XLogP2.81
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane with MolForge

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Related Compounds

5-fluoro-N-hydroxy-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155598438
2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane
CID 164867745
ethane;5-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868837
(11aS)-10-fluoro-N-hydroxy-11a-methyl-1,2,3,4,6,11-hexahydrobenzo[b]quinolizine-8-carboxamide
CID 164868822
5-fluoro-N-hydroxy-2-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867777
2-cyclobutyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868725
2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598384
2-[(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868212
2-(2-cyclopropyl-2-azaspiro[3.5]nonan-7-yl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868826
2-[(4S)-6-cyclopropyl-6-azaspiro[3.5]nonan-3-yl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 171594453
2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868140
2-[(2-cyclopropyl-2-azabicyclo[3.1.0]hexan-1-yl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868484

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane?
The IUPAC name of 2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane (CID 164867967) is 2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane.
What is the SMILES notation for 2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane?
The canonical SMILES for 2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane is CC.CN1CCCC1(C)CN1CCc2c(F)cc(C(=O)NO)cc2C1.
What is the InChIKey of 2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane?
The InChIKey is IRPHJWPSOQCKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2.C2H6/c1-17(5-3-6-20(17)2)11-21-7-4-14-13(10-21)8-12(9-15(14)18)16(22)19-23;1-2/h8-9,23H,3-7,10-11H2,1-2H3,(H,19,22);1-2H3.
What are the key properties of 2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane?
2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane has a molecular weight of 351.47 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane is sourced from PubChem (CID 164867967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).