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

C25H25F2N3O2 — CID 59323468

IUPAC2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine
SMILESO=[N+]([O-])c1cccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H25F2N3O2/c26-22-7-4-18(5-8-22)12-25-15-21-14-23(27)9-6-20(21)17-29(25)11-10-28-16-19-2-1-3-24(13-19)30(31)32/h1-9,13-14,25,28H,10-12,15-17H2
InChIKeyFVMWOYIAYZAQSD-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.63
Rot. Bonds8

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

2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine (PubChem CID 59323468) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine
PubChem CID59323468
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Name2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine
SMILESO=[N+]([O-])c1cccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H25F2N3O2/c26-22-7-4-18(5-8-22)12-25-15-21-14-23(27)9-6-20(21)17-29(25)11-10-28-16-19-2-1-3-24(13-19)30(31)32/h1-9,13-14,25,28H,10-12,15-17H2
InChIKeyFVMWOYIAYZAQSD-UHFFFAOYSA-N
XLogP4.63
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine
CID 59323367
2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine
CID 59323124
2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine
CID 145489488
N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline
CID 59323256
3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide
CID 59323053
2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine
CID 59323187
[[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum
CID 145489473
2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 59323136
N-[(4-fluoro-2-methylphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 62503677
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 60962410
N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine
CID 61069254

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine (CID 59323468) is 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine is O=[N+]([O-])c1cccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)c1.
What is the InChIKey of 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine?
The InChIKey is FVMWOYIAYZAQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c26-22-7-4-18(5-8-22)12-25-15-21-14-23(27)9-6-20(21)17-29(25)11-10-28-16-19-2-1-3-24(13-19)30(31)32/h1-9,13-14,25,28H,10-12,15-17H2.
What are the key properties of 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine?
2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine has a molecular weight of 437.49 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 59323468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).