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

C23H25F2N3 — CID 145489488

IUPAC2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine
SMILESFc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccc[nH]2)cc1
InChIInChI=1S/C23H25F2N3/c24-20-6-3-17(4-7-20)12-23-14-19-13-21(25)8-5-18(19)16-28(23)11-10-26-15-22-2-1-9-27-22/h1-9,13,23,26-27H,10-12,14-16H2
InChIKeyXZRZYFYCEKTDRM-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.05
Rot. Bonds7

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

2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine (PubChem CID 145489488) has the molecular formula C23H25F2N3 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine
PubChem CID145489488
Molecular FormulaC23H25F2N3
Molecular Weight381.47 g/mol
Exact Mass381.20
IUPAC Name2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine
SMILESFc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccc[nH]2)cc1
InChIInChI=1S/C23H25F2N3/c24-20-6-3-17(4-7-20)12-23-14-19-13-21(25)8-5-18(19)16-28(23)11-10-26-15-22-2-1-9-27-22/h1-9,13,23,26-27H,10-12,14-16H2
InChIKeyXZRZYFYCEKTDRM-UHFFFAOYSA-N
XLogP4.05
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1H-pyrrol-2-ylmethyl)ethanamine?
The IUPAC name of 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine (CID 145489488) is 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine is Fc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccc[nH]2)cc1.
What is the InChIKey of 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine?
The InChIKey is XZRZYFYCEKTDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3/c24-20-6-3-17(4-7-20)12-23-14-19-13-21(25)8-5-18(19)16-28(23)11-10-26-15-22-2-1-9-27-22/h1-9,13,23,26-27H,10-12,14-16H2.
What are the key properties of 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine?
2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine has a molecular weight of 381.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 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-(1H-pyrrol-2-ylmethyl)ethanamine is sourced from PubChem (CID 145489488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).