2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine

C50H38F2N8O4 — CID 159615679

IUPAC2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
SMILESNCCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1.NCCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1
InChIInChI=1S/2C25H19FN4O2/c2*26-20-11-21-19(10-18(20)16-3-6-23-24(9-16)32-14-31-23)25-22(12-28-21)29-13-30(25)17-4-1-15(2-5-17)7-8-27/h2*1-6,9-13H,7-8,14,27H2
InChIKeyMNGFMGJGFFMLDE-UHFFFAOYSA-N
MW852.90 g/mol
LogP9.22
Rot. Bonds8

About 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine

2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine (PubChem CID 159615679) has the molecular formula C50H38F2N8O4 and a molecular weight of 852.90 g/mol. Its IUPAC name is 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
PubChem CID159615679
Molecular FormulaC50H38F2N8O4
Molecular Weight852.90 g/mol
Exact Mass852.30
IUPAC Name2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
SMILESNCCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1.NCCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1
InChIInChI=1S/2C25H19FN4O2/c2*26-20-11-21-19(10-18(20)16-3-6-23-24(9-16)32-14-31-23)25-22(12-28-21)29-13-30(25)17-4-1-15(2-5-17)7-8-27/h2*1-6,9-13H,7-8,14,27H2
InChIKeyMNGFMGJGFFMLDE-UHFFFAOYSA-N
XLogP9.22
TPSA150.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.90
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1,3-Benzodioxol-5-yl)-4-piperazin-1-ylquinazoline
CID 3234264
1-Benzo[1,3]dioxol-5-yl-2-[5-(3,4-dimethoxy-phenyl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11049430
6-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-quinazolinamine
CID 44142058
N-(2-(1H-imidazol-4-yl)ethyl)-6-(benzo[d][1,3]dioxol-5-yl)quinazolin-4-amine
CID 44223954
N-((1H-imidazol-2-yl)methyl)-6-(benzo[d][1,3]dioxol-5-yl)quinazolin-4-amine
CID 44223967
N-((1H-imidazol-2-yl)methyl)-6-(benzo[d][1,3]dioxol-5-yl)-N-methylquinazolin-4-amine
CID 44968225
6-(1,3-benzodioxol-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine
CID 3233257
6-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine
CID 3233856
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
CID 658729
6-(1,3-benzodioxol-5-yl)-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine
CID 44223951
6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine
CID 44968185
6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine
CID 44968235

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The IUPAC name of 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine (CID 159615679) is 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine is NCCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1.NCCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1.
What is the InChIKey of 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The InChIKey is MNGFMGJGFFMLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H19FN4O2/c2*26-20-11-21-19(10-18(20)16-3-6-23-24(9-16)32-14-31-23)25-22(12-28-21)29-13-30(25)17-4-1-15(2-5-17)7-8-27/h2*1-6,9-13H,7-8,14,27H2.
What are the key properties of 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine has a molecular weight of 852.90 g/mol, XLogP of 9.22, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine is sourced from PubChem (CID 159615679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).