5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine

C18H14BrFN6 — CID 156536841

IUPAC5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESNc1cc2c(cc1F)c(N1CCCc3c(Br)cccc31)nc1nncn12
InChIInChI=1S/C18H14BrFN6/c19-12-4-1-5-15-10(12)3-2-6-25(15)17-11-7-13(20)14(21)8-16(11)26-9-22-24-18(26)23-17/h1,4-5,7-9H,2-3,6,21H2
InChIKeyFQZCMSHLNKPKQB-UHFFFAOYSA-N
MW413.25 g/mol
LogP3.85
Rot. Bonds1

About 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine

5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (PubChem CID 156536841) has the molecular formula C18H14BrFN6 and a molecular weight of 413.25 g/mol. Its IUPAC name is 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.

Molecular Properties

Compound Name5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
PubChem CID156536841
Molecular FormulaC18H14BrFN6
Molecular Weight413.25 g/mol
Exact Mass412.04
IUPAC Name5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESNc1cc2c(cc1F)c(N1CCCc3c(Br)cccc31)nc1nncn12
InChIInChI=1S/C18H14BrFN6/c19-12-4-1-5-15-10(12)3-2-6-25(15)17-11-7-13(20)14(21)8-16(11)26-9-22-24-18(26)23-17/h1,4-5,7-9H,2-3,6,21H2
InChIKeyFQZCMSHLNKPKQB-UHFFFAOYSA-N
XLogP3.85
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The IUPAC name of 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (CID 156536841) is 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.
What is the SMILES notation for 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The canonical SMILES for 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is Nc1cc2c(cc1F)c(N1CCCc3c(Br)cccc31)nc1nncn12.
What is the InChIKey of 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The InChIKey is FQZCMSHLNKPKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN6/c19-12-4-1-5-15-10(12)3-2-6-25(15)17-11-7-13(20)14(21)8-16(11)26-9-22-24-18(26)23-17/h1,4-5,7-9H,2-3,6,21H2.
What are the key properties of 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine has a molecular weight of 413.25 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is sourced from PubChem (CID 156536841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).