6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine

C15H17BrFN3O — CID 118498671

IUPAC6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine
SMILESCC1(Nc2c(N)cnc3cc(F)c(Br)cc23)CCOCC1
InChIInChI=1S/C15H17BrFN3O/c1-15(2-4-21-5-3-15)20-14-9-6-10(16)11(17)7-13(9)19-8-12(14)18/h6-8H,2-5,18H2,1H3,(H,19,20)
InChIKeyJXBAFCQUUBHTME-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.70
Rot. Bonds2

About 6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine

6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine (PubChem CID 118498671) has the molecular formula C15H17BrFN3O and a molecular weight of 354.22 g/mol. Its IUPAC name is 6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine.

Molecular Properties

Compound Name6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine
PubChem CID118498671
Molecular FormulaC15H17BrFN3O
Molecular Weight354.22 g/mol
Exact Mass353.05
IUPAC Name6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine
SMILESCC1(Nc2c(N)cnc3cc(F)c(Br)cc23)CCOCC1
InChIInChI=1S/C15H17BrFN3O/c1-15(2-4-21-5-3-15)20-14-9-6-10(16)11(17)7-13(9)19-8-12(14)18/h6-8H,2-5,18H2,1H3,(H,19,20)
InChIKeyJXBAFCQUUBHTME-UHFFFAOYSA-N
XLogP3.70
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine?
The IUPAC name of 6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine (CID 118498671) is 6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine.
What is the SMILES notation for 6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine?
The canonical SMILES for 6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine is CC1(Nc2c(N)cnc3cc(F)c(Br)cc23)CCOCC1.
What is the InChIKey of 6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine?
The InChIKey is JXBAFCQUUBHTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O/c1-15(2-4-21-5-3-15)20-14-9-6-10(16)11(17)7-13(9)19-8-12(14)18/h6-8H,2-5,18H2,1H3,(H,19,20).
What are the key properties of 6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine?
6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine has a molecular weight of 354.22 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-4-N-(4-methyloxan-4-yl)quinoline-3,4-diamine is sourced from PubChem (CID 118498671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).