5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline

C18H12BrF2N5 — CID 156536598

IUPAC5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1cc(F)c2c(N3CCCc4c(Br)cccc43)nc3nncn3c2c1
InChIInChI=1S/C18H12BrF2N5/c19-12-4-1-5-14-11(12)3-2-6-25(14)17-16-13(21)7-10(20)8-15(16)26-9-22-24-18(26)23-17/h1,4-5,7-9H,2-3,6H2
InChIKeyPPFVNDBAWQUSOY-UHFFFAOYSA-N
MW416.23 g/mol
LogP4.40
Rot. Bonds1

About 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline

5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156536598) has the molecular formula C18H12BrF2N5 and a molecular weight of 416.23 g/mol. Its IUPAC name is 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156536598
Molecular FormulaC18H12BrF2N5
Molecular Weight416.23 g/mol
Exact Mass415.02
IUPAC Name5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1cc(F)c2c(N3CCCc4c(Br)cccc43)nc3nncn3c2c1
InChIInChI=1S/C18H12BrF2N5/c19-12-4-1-5-14-11(12)3-2-6-25(14)17-16-13(21)7-10(20)8-15(16)26-9-22-24-18(26)23-17/h1,4-5,7-9H,2-3,6H2
InChIKeyPPFVNDBAWQUSOY-UHFFFAOYSA-N
XLogP4.40
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline (CID 156536598) is 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline is Fc1cc(F)c2c(N3CCCc4c(Br)cccc43)nc3nncn3c2c1.
What is the InChIKey of 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is PPFVNDBAWQUSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2N5/c19-12-4-1-5-14-11(12)3-2-6-25(14)17-16-13(21)7-10(20)8-15(16)26-9-22-24-18(26)23-17/h1,4-5,7-9H,2-3,6H2.
What are the key properties of 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 416.23 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156536598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).