N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide

C20H23FN2O2 — CID 37096433

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCN2CCc3ccccc3C2)cc1F
InChIInChI=1S/C20H23FN2O2/c1-25-19-8-7-16(13-18(19)21)20(24)22-10-4-11-23-12-9-15-5-2-3-6-17(15)14-23/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,22,24)
InChIKeyGXMJQYZDTYYEHG-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.01
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide (PubChem CID 37096433) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
PubChem CID37096433
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCN2CCc3ccccc3C2)cc1F
InChIInChI=1S/C20H23FN2O2/c1-25-19-8-7-16(13-18(19)21)20(24)22-10-4-11-23-12-9-15-5-2-3-6-17(15)14-23/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,22,24)
InChIKeyGXMJQYZDTYYEHG-UHFFFAOYSA-N
XLogP3.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.01
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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 37496065
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxybenzamide
CID 39614122
3-fluoro-4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 35416969
3-fluoro-4-methoxy-N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]benzamide
CID 100614763
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-3-methylsulfonylbenzamide
CID 51117630
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 110442787
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
CID 37095031
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
(E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 37496007
3-fluoro-4-methoxy-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393720
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
CID 37099417

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide (CID 37096433) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(=O)NCCCN2CCc3ccccc3C2)cc1F.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide?
The InChIKey is GXMJQYZDTYYEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-25-19-8-7-16(13-18(19)21)20(24)22-10-4-11-23-12-9-15-5-2-3-6-17(15)14-23/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,22,24).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide has a molecular weight of 342.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 37096433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).