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

C20H32FN3O2 — CID 164867745

IUPAC2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane
SMILESCC.CN1CC(C)(CCCN2CCc3c(F)cc(C(=O)NO)cc3C2)C1
InChIInChI=1S/C18H26FN3O2.C2H6/c1-18(11-21(2)12-18)5-3-6-22-7-4-15-14(10-22)8-13(9-16(15)19)17(23)20-24;1-2/h8-9,24H,3-7,10-12H2,1-2H3,(H,20,23);1-2H3
InChIKeyTZWFOUGPPCOVOT-UHFFFAOYSA-N
MW365.49 g/mol
LogP3.06
Rot. Bonds5

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

2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane (PubChem CID 164867745) has the molecular formula C20H32FN3O2 and a molecular weight of 365.49 g/mol. Its IUPAC name is 2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane.

Molecular Properties

Compound Name2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane
PubChem CID164867745
Molecular FormulaC20H32FN3O2
Molecular Weight365.49 g/mol
Exact Mass365.25
IUPAC Name2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane
SMILESCC.CN1CC(C)(CCCN2CCc3c(F)cc(C(=O)NO)cc3C2)C1
InChIInChI=1S/C18H26FN3O2.C2H6/c1-18(11-21(2)12-18)5-3-6-22-7-4-15-14(10-22)8-13(9-16(15)19)17(23)20-24;1-2/h8-9,24H,3-7,10-12H2,1-2H3,(H,20,23);1-2H3
InChIKeyTZWFOUGPPCOVOT-UHFFFAOYSA-N
XLogP3.06
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 53.06
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-[3-(1,3-dimethylazetidin-3-yl)propyl]-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-[(1,2-dimethylpyrrolidin-2-yl)methyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane
CID 164867967
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
8-fluoro-N-hydroxy-2-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868132
2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598384
N-hydroxy-7-[3-(1-methylcyclopentyl)propyl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide;molecular hydrogen
CID 169125557
5-fluoro-N-hydroxy-2-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867777
8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868272
2-cyclobutyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868725
(11aS)-10-fluoro-N-hydroxy-11a-methyl-1,2,3,4,6,11-hexahydrobenzo[b]quinolizine-8-carboxamide
CID 164868822
2-(2-ethyl-4-methylpentyl)-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868140
5-fluoro-N-hydroxy-3-methyl-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868377

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane?
The IUPAC name of 2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane (CID 164867745) is 2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane.
What is the SMILES notation for 2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane?
The canonical SMILES for 2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane is CC.CN1CC(C)(CCCN2CCc3c(F)cc(C(=O)NO)cc3C2)C1.
What is the InChIKey of 2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane?
The InChIKey is TZWFOUGPPCOVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2.C2H6/c1-18(11-21(2)12-18)5-3-6-22-7-4-15-14(10-22)8-13(9-16(15)19)17(23)20-24;1-2/h8-9,24H,3-7,10-12H2,1-2H3,(H,20,23);1-2H3.
What are the key properties of 2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane?
2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane has a molecular weight of 365.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dimethylazetidin-3-yl)propyl]-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;ethane is sourced from PubChem (CID 164867745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).