1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea

C26H23F4N3O3 — CID 3326852

IUPAC1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3c(F)cccc3C(F)(F)F)cc1)=NCC2
InChIInChI=1S/C26H23F4N3O3/c1-35-22-13-16-10-11-31-21(18(16)14-23(22)36-2)12-15-6-8-17(9-7-15)32-25(34)33-24-19(26(28,29)30)4-3-5-20(24)27/h3-9,13-14H,10-12H2,1-2H3,(H2,32,33,34)
InChIKeyOUEUUROMPKUUNK-UHFFFAOYSA-N
MW501.48 g/mol
LogP6.09
Rot. Bonds6

About 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea

1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea (PubChem CID 3326852) has the molecular formula C26H23F4N3O3 and a molecular weight of 501.48 g/mol. Its IUPAC name is 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea
PubChem CID3326852
Molecular FormulaC26H23F4N3O3
Molecular Weight501.48 g/mol
Exact Mass501.17
IUPAC Name1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3c(F)cccc3C(F)(F)F)cc1)=NCC2
InChIInChI=1S/C26H23F4N3O3/c1-35-22-13-16-10-11-31-21(18(16)14-23(22)36-2)12-15-6-8-17(9-7-15)32-25(34)33-24-19(26(28,29)30)4-3-5-20(24)27/h3-9,13-14H,10-12H2,1-2H3,(H2,32,33,34)
InChIKeyOUEUUROMPKUUNK-UHFFFAOYSA-N
XLogP6.09
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea
CID 4160835
1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea
CID 4100827
1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea
CID 4984009
1-(4-bromo-2-chlorophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea
CID 5077714
N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide
CID 7600846
1-[(3,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 134120705
1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid
CID 71321713
1-(2,6-difluorophenyl)-3-(4-ethylphenyl)urea
CID 108991509
(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine
CID 16637178
2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 153154334
1-(2,6-difluorophenyl)-3-(2,6-dimethoxyphenyl)urea
CID 108867921
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethanamine;hydrochloride
CID 54611410

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea (CID 3326852) is 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea is COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3c(F)cccc3C(F)(F)F)cc1)=NCC2.
What is the InChIKey of 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea?
The InChIKey is OUEUUROMPKUUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O3/c1-35-22-13-16-10-11-31-21(18(16)14-23(22)36-2)12-15-6-8-17(9-7-15)32-25(34)33-24-19(26(28,29)30)4-3-5-20(24)27/h3-9,13-14H,10-12H2,1-2H3,(H2,32,33,34).
What are the key properties of 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea?
1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea has a molecular weight of 501.48 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3326852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).