5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline

C18H12BrF2N5 — CID 167271707

IUPAC5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1ccc2c(c(N3CCCc4c(Br)cccc43)nc3nncn32)c1F
InChIInChI=1S/C18H12BrF2N5/c19-11-4-1-5-13-10(11)3-2-8-25(13)17-15-14(7-6-12(20)16(15)21)26-9-22-24-18(26)23-17/h1,4-7,9H,2-3,8H2
InChIKeyMSWBNUIGUJIHON-UHFFFAOYSA-N
MW416.23 g/mol
LogP4.40
Rot. Bonds1

About 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline

5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 167271707) 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)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID167271707
Molecular FormulaC18H12BrF2N5
Molecular Weight416.23 g/mol
Exact Mass415.02
IUPAC Name5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1ccc2c(c(N3CCCc4c(Br)cccc43)nc3nncn32)c1F
InChIInChI=1S/C18H12BrF2N5/c19-11-4-1-5-13-10(11)3-2-8-25(13)17-15-14(7-6-12(20)16(15)21)26-9-22-24-18(26)23-17/h1,4-7,9H,2-3,8H2
InChIKeyMSWBNUIGUJIHON-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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline (CID 167271707) is 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,7-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)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline is Fc1ccc2c(c(N3CCCc4c(Br)cccc43)nc3nncn32)c1F.
What is the InChIKey of 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is MSWBNUIGUJIHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2N5/c19-11-4-1-5-13-10(11)3-2-8-25(13)17-15-14(7-6-12(20)16(15)21)26-9-22-24-18(26)23-17/h1,4-7,9H,2-3,8H2.
What are the key properties of 5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,7-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)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 167271707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).