4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide

C22H23F2N3O2 — CID 166202818

IUPAC4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide
SMILESO=C1NCCc2ccc(NC(=O)N3CCC(C(F)c4ccccc4F)CC3)cc21
InChIInChI=1S/C22H23F2N3O2/c23-19-4-2-1-3-17(19)20(24)15-8-11-27(12-9-15)22(29)26-16-6-5-14-7-10-25-21(28)18(14)13-16/h1-6,13,15,20H,7-12H2,(H,25,28)(H,26,29)
InChIKeyBJKRABPKOYJUGC-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.07
Rot. Bonds3

About 4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide

4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide (PubChem CID 166202818) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide
PubChem CID166202818
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide
SMILESO=C1NCCc2ccc(NC(=O)N3CCC(C(F)c4ccccc4F)CC3)cc21
InChIInChI=1S/C22H23F2N3O2/c23-19-4-2-1-3-17(19)20(24)15-8-11-27(12-9-15)22(29)26-16-6-5-14-7-10-25-21(28)18(14)13-16/h1-6,13,15,20H,7-12H2,(H,25,28)(H,26,29)
InChIKeyBJKRABPKOYJUGC-UHFFFAOYSA-N
XLogP4.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,2-diphenylacetamide
CID 56764999
2-methylsulfanyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 56764986
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)cyclopentanecarboxamide
CID 56764976
2-ethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)butanamide
CID 90524707
4-[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 95065481
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-3-carboxamide
CID 56764977
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)adamantane-1-carboxamide
CID 90524773
4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 90524768
1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90524961
methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate
CID 56764988
5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)furan-2-carboxamide
CID 90524797
4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperidine-1-carboxamide
CID 79163467

Frequently Asked Questions

What is the IUPAC name of 4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide (CID 166202818) is 4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide is O=C1NCCc2ccc(NC(=O)N3CCC(C(F)c4ccccc4F)CC3)cc21.
What is the InChIKey of 4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide?
The InChIKey is BJKRABPKOYJUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c23-19-4-2-1-3-17(19)20(24)15-8-11-27(12-9-15)22(29)26-16-6-5-14-7-10-25-21(28)18(14)13-16/h1-6,13,15,20H,7-12H2,(H,25,28)(H,26,29).
What are the key properties of 4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide?
4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide is sourced from PubChem (CID 166202818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).