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

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 Name	2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine
PubChem CID	145489488
Molecular Formula	C23H25F2N3
Molecular Weight	381.47 g/mol
Exact Mass	381.20
IUPAC Name	2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine
SMILES	Fc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccc[nH]2)cc1
InChI	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
InChIKey	XZRZYFYCEKTDRM-UHFFFAOYSA-N
XLogP	4.05
TPSA	31.06 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	7
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.47
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

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).