2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide

C28H31F2N3O2 — CID 68522487

IUPAC2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide
SMILESCOC(C(N)=O)c1ccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H31F2N3O2/c1-35-27(28(31)34)21-6-2-20(3-7-21)17-32-12-13-33-18-22-8-11-25(30)15-23(22)16-26(33)14-19-4-9-24(29)10-5-19/h2-11,15,26-27,32H,12-14,16-18H2,1H3,(H2,31,34)
InChIKeyILGOFGJBBXVWFI-UHFFFAOYSA-N
MW479.57 g/mol
LogP3.90
Rot. Bonds10

About 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide

2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide (PubChem CID 68522487) has the molecular formula C28H31F2N3O2 and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide.

Molecular Properties

Compound Name2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide
PubChem CID68522487
Molecular FormulaC28H31F2N3O2
Molecular Weight479.57 g/mol
Exact Mass479.24
IUPAC Name2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide
SMILESCOC(C(N)=O)c1ccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H31F2N3O2/c1-35-27(28(31)34)21-6-2-20(3-7-21)17-32-12-13-33-18-22-8-11-25(30)15-23(22)16-26(33)14-19-4-9-24(29)10-5-19/h2-11,15,26-27,32H,12-14,16-18H2,1H3,(H2,31,34)
InChIKeyILGOFGJBBXVWFI-UHFFFAOYSA-N
XLogP3.90
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide?
The IUPAC name of 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide (CID 68522487) is 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide.
What is the SMILES notation for 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide?
The canonical SMILES for 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide is COC(C(N)=O)c1ccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide?
The InChIKey is ILGOFGJBBXVWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O2/c1-35-27(28(31)34)21-6-2-20(3-7-21)17-32-12-13-33-18-22-8-11-25(30)15-23(22)16-26(33)14-19-4-9-24(29)10-5-19/h2-11,15,26-27,32H,12-14,16-18H2,1H3,(H2,31,34).
What are the key properties of 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide?
2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide has a molecular weight of 479.57 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 68522487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).