N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide

C21H24FN3O3 — CID 55774834

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide
SMILESCCC(CNC(=O)c1cc(F)c(C)c([N+](=O)[O-])c1)N1CCc2ccccc2C1
InChIInChI=1S/C21H24FN3O3/c1-3-18(24-9-8-15-6-4-5-7-16(15)13-24)12-23-21(26)17-10-19(22)14(2)20(11-17)25(27)28/h4-7,10-11,18H,3,8-9,12-13H2,1-2H3,(H,23,26)
InChIKeyGAVNPVXAHLXCDK-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.61
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide (PubChem CID 55774834) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide
PubChem CID55774834
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide
SMILESCCC(CNC(=O)c1cc(F)c(C)c([N+](=O)[O-])c1)N1CCc2ccccc2C1
InChIInChI=1S/C21H24FN3O3/c1-3-18(24-9-8-15-6-4-5-7-16(15)13-24)12-23-21(26)17-10-19(22)14(2)20(11-17)25(27)28/h4-7,10-11,18H,3,8-9,12-13H2,1-2H3,(H,23,26)
InChIKeyGAVNPVXAHLXCDK-UHFFFAOYSA-N
XLogP3.61
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 46460689
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide
CID 42957082
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
CID 37184370
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55610726
3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 60511963
5-bromo-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-carboxamide
CID 39669777
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42957081
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 86929808
4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 46414503
methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 46414423
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
CID 39672665
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide (CID 55774834) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide is CCC(CNC(=O)c1cc(F)c(C)c([N+](=O)[O-])c1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The InChIKey is GAVNPVXAHLXCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-3-18(24-9-8-15-6-4-5-7-16(15)13-24)12-23-21(26)17-10-19(22)14(2)20(11-17)25(27)28/h4-7,10-11,18H,3,8-9,12-13H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide has a molecular weight of 385.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide is sourced from PubChem (CID 55774834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).