6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine

C25H22BrFN2O2 — CID 176695054

IUPAC6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc3cc(Br)c(F)cc3cn2)cc1
InChIInChI=1S/C25H22BrFN2O2/c1-30-21-7-3-17(4-8-21)15-29(16-18-5-9-22(31-2)10-6-18)25-13-19-11-23(26)24(27)12-20(19)14-28-25/h3-14H,15-16H2,1-2H3
InChIKeyAKZROYOMUFIBMS-UHFFFAOYSA-N
MW481.37 g/mol
LogP6.36
Rot. Bonds7

About 6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine

6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine (PubChem CID 176695054) has the molecular formula C25H22BrFN2O2 and a molecular weight of 481.37 g/mol. Its IUPAC name is 6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine
PubChem CID176695054
Molecular FormulaC25H22BrFN2O2
Molecular Weight481.37 g/mol
Exact Mass480.08
IUPAC Name6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc3cc(Br)c(F)cc3cn2)cc1
InChIInChI=1S/C25H22BrFN2O2/c1-30-21-7-3-17(4-8-21)15-29(16-18-5-9-22(31-2)10-6-18)25-13-19-11-23(26)24(27)12-20(19)14-28-25/h3-14H,15-16H2,1-2H3
InChIKeyAKZROYOMUFIBMS-UHFFFAOYSA-N
XLogP6.36
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 170041237
5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 147051492
5-bromo-3-fluoro-6-methoxy-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164907964
5-bromo-N-ethyl-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 133384195
4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 170357029
3-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]-N-methyl-1,6-naphthyridin-7-amine
CID 164934740
N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine
CID 175520241
5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 170423235
2-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-methoxy-4-pyridinyl]-2-methylpropanenitrile
CID 155727313
5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline
CID 170357137
6-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 172607469
N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 162374398

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine?
The IUPAC name of 6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine (CID 176695054) is 6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine.
What is the SMILES notation for 6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine?
The canonical SMILES for 6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc3cc(Br)c(F)cc3cn2)cc1.
What is the InChIKey of 6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine?
The InChIKey is AKZROYOMUFIBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN2O2/c1-30-21-7-3-17(4-8-21)15-29(16-18-5-9-22(31-2)10-6-18)25-13-19-11-23(26)24(27)12-20(19)14-28-25/h3-14H,15-16H2,1-2H3.
What are the key properties of 6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine?
6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine has a molecular weight of 481.37 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine is sourced from PubChem (CID 176695054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).