N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline

C28H31FN2O — CID 58026891

IUPACN-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline
SMILESCOc1cc(F)ccc1-c1ccc2c(c1CNc1cc(C)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C28H31FN2O/c1-17-7-8-18(2)25(13-17)30-16-23-21(22-10-9-20(29)14-26(22)32-6)11-12-24-27(23)19(3)15-28(4,5)31-24/h7-15,30-31H,16H2,1-6H3
InChIKeyBIOONXPZTFYXCY-UHFFFAOYSA-N
MW430.57 g/mol
LogP7.34
Rot. Bonds5

About N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline

N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline (PubChem CID 58026891) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline.

Molecular Properties

Compound NameN-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline
PubChem CID58026891
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC NameN-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline
SMILESCOc1cc(F)ccc1-c1ccc2c(c1CNc1cc(C)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C28H31FN2O/c1-17-7-8-18(2)25(13-17)30-16-23-21(22-10-9-20(29)14-26(22)32-6)11-12-24-27(23)19(3)15-28(4,5)31-24/h7-15,30-31H,16H2,1-6H3
InChIKeyBIOONXPZTFYXCY-UHFFFAOYSA-N
XLogP7.34
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline?
The IUPAC name of N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline (CID 58026891) is N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline.
What is the SMILES notation for N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline?
The canonical SMILES for N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline is COc1cc(F)ccc1-c1ccc2c(c1CNc1cc(C)ccc1C)C(C)=CC(C)(C)N2.
What is the InChIKey of N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline?
The InChIKey is BIOONXPZTFYXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O/c1-17-7-8-18(2)25(13-17)30-16-23-21(22-10-9-20(29)14-26(22)32-6)11-12-24-27(23)19(3)15-28(4,5)31-24/h7-15,30-31H,16H2,1-6H3.
What are the key properties of N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline?
N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline has a molecular weight of 430.57 g/mol, XLogP of 7.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline is sourced from PubChem (CID 58026891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).