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

C22H21FN2O2 — CID 18577581

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-fluorobenzamide
SMILESO=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O2/c23-19-9-7-17(8-10-19)22(26)24-14-20(21-6-3-13-27-21)25-12-11-16-4-1-2-5-18(16)15-25/h1-10,13,20H,11-12,14-15H2,(H,24,26)
InChIKeyJIBWGGLLGWGOTJ-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.95
Rot. Bonds5

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-fluorobenzamide (PubChem CID 18577581) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-fluorobenzamide
PubChem CID18577581
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-fluorobenzamide
SMILESO=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O2/c23-19-9-7-17(8-10-19)22(26)24-14-20(21-6-3-13-27-21)25-12-11-16-4-1-2-5-18(16)15-25/h1-10,13,20H,11-12,14-15H2,(H,24,26)
InChIKeyJIBWGGLLGWGOTJ-UHFFFAOYSA-N
XLogP3.95
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-fluorobenzamide (CID 18577581) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-fluorobenzamide is O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(F)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-fluorobenzamide?
The InChIKey is JIBWGGLLGWGOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c23-19-9-7-17(8-10-19)22(26)24-14-20(21-6-3-13-27-21)25-12-11-16-4-1-2-5-18(16)15-25/h1-10,13,20H,11-12,14-15H2,(H,24,26).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-fluorobenzamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-fluorobenzamide has a molecular weight of 364.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 18577581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).