2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine

C24H25F2N3 — CID 59323124

IUPAC2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine
SMILESFc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccncc2)cc1
InChIInChI=1S/C24H25F2N3/c25-22-4-1-18(2-5-22)13-24-15-21-14-23(26)6-3-20(21)17-29(24)12-11-28-16-19-7-9-27-10-8-19/h1-10,14,24,28H,11-13,15-17H2
InChIKeyDACZKWNOZUFNRP-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.12
Rot. Bonds7

About 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine

2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine (PubChem CID 59323124) has the molecular formula C24H25F2N3 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine
PubChem CID59323124
Molecular FormulaC24H25F2N3
Molecular Weight393.48 g/mol
Exact Mass393.20
IUPAC Name2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine
SMILESFc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccncc2)cc1
InChIInChI=1S/C24H25F2N3/c25-22-4-1-18(2-5-22)13-24-15-21-14-23(26)6-3-20(21)17-29(24)12-11-28-16-19-7-9-27-10-8-19/h1-10,14,24,28H,11-13,15-17H2
InChIKeyDACZKWNOZUFNRP-UHFFFAOYSA-N
XLogP4.12
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine?
The IUPAC name of 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine (CID 59323124) is 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine?
The canonical SMILES for 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine is Fc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccncc2)cc1.
What is the InChIKey of 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine?
The InChIKey is DACZKWNOZUFNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3/c25-22-4-1-18(2-5-22)13-24-15-21-14-23(26)6-3-20(21)17-29(24)12-11-28-16-19-7-9-27-10-8-19/h1-10,14,24,28H,11-13,15-17H2.
What are the key properties of 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine?
2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine has a molecular weight of 393.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine is sourced from PubChem (CID 59323124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).