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

C19H20ClFN2O — CID 37099417

IUPAC4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
SMILESO=C(NCCCN1CCc2ccccc2C1)c1ccc(Cl)cc1F
InChIInChI=1S/C19H20ClFN2O/c20-16-6-7-17(18(21)12-16)19(24)22-9-3-10-23-11-8-14-4-1-2-5-15(14)13-23/h1-2,4-7,12H,3,8-11,13H2,(H,22,24)
InChIKeyLNZJVVXZCQCWFA-UHFFFAOYSA-N
MW346.83 g/mol
LogP3.66
Rot. Bonds5

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

4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide (PubChem CID 37099417) has the molecular formula C19H20ClFN2O and a molecular weight of 346.83 g/mol. Its IUPAC name is 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
PubChem CID37099417
Molecular FormulaC19H20ClFN2O
Molecular Weight346.83 g/mol
Exact Mass346.12
IUPAC Name4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
SMILESO=C(NCCCN1CCc2ccccc2C1)c1ccc(Cl)cc1F
InChIInChI=1S/C19H20ClFN2O/c20-16-6-7-17(18(21)12-16)19(24)22-9-3-10-23-11-8-14-4-1-2-5-15(14)13-23/h1-2,4-7,12H,3,8-11,13H2,(H,22,24)
InChIKeyLNZJVVXZCQCWFA-UHFFFAOYSA-N
XLogP3.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.83
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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]-2-methoxybenzamide
CID 39614122
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
CID 37096433
4-chloro-2-fluoro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide
CID 94119720
4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46521635
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide
CID 55611498
4-chloro-2-fluoro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119445404
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
CID 37095031
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide
CID 78852432
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 39614119
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide?
The IUPAC name of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide (CID 37099417) is 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide is O=C(NCCCN1CCc2ccccc2C1)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide?
The InChIKey is LNZJVVXZCQCWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O/c20-16-6-7-17(18(21)12-16)19(24)22-9-3-10-23-11-8-14-4-1-2-5-15(14)13-23/h1-2,4-7,12H,3,8-11,13H2,(H,22,24).
What are the key properties of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide?
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide has a molecular weight of 346.83 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide is sourced from PubChem (CID 37099417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).