5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C15H20F2N2O3 — CID 71923072

IUPAC5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOCCOCCNC(=O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C15H20F2N2O3/c1-21-8-9-22-7-5-18-15(20)19-6-4-11-12(10-19)14(17)3-2-13(11)16/h2-3H,4-10H2,1H3,(H,18,20)
InChIKeyZIUBHDCTYXSTEA-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.70
Rot. Bonds6

About 5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71923072) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is 5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71923072
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOCCOCCNC(=O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C15H20F2N2O3/c1-21-8-9-22-7-5-18-15(20)19-6-4-11-12(10-19)14(17)3-2-13(11)16/h2-3H,4-10H2,1H3,(H,18,20)
InChIKeyZIUBHDCTYXSTEA-UHFFFAOYSA-N
XLogP1.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(N-Butylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline
CID 2900185
N-benzylmorpholine-4-carboxamide
CID 760018
ethyl 2-(acetylamino)-2-(3,4-dihydroisoquinolin-2(1H)-yl)-3,3,3-trifluoropropanoate
CID 658739
N-(1-phenylethyl)morpholine-4-carboxamide
CID 3136314
2-(3,4-Dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-propionylamino-propionic acid ethyl ester
CID 3590464
N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)morpholine-4-carboxamide
CID 121661890
2-(N-Propylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline
CID 3859615
N-[2-(4-fluorophenyl)ethyl]morpholine-4-carboxamide
CID 831447
N-[2-(2,6-dimethylmorpholin-4-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47027634
N-(4-fluorobenzyl)-4-((2-methoxyethoxy)methyl)piperidine-1-carboxamide
CID 49677822
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]morpholine-4-carboxamide
CID 71855699
1-[2-(4-Fluoro-2-methylphenyl)ethyl]-3-(2-morpholin-4-ylpropyl)urea
CID 71856970

Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71923072) is 5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COCCOCCNC(=O)N1CCc2c(F)ccc(F)c2C1.
What is the InChIKey of 5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is ZIUBHDCTYXSTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-21-8-9-22-7-5-18-15(20)19-6-4-11-12(10-19)14(17)3-2-13(11)16/h2-3H,4-10H2,1H3,(H,18,20).
What are the key properties of 5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 314.33 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71923072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).