5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline

C18H14BrFN6 — CID 156536312

IUPAC5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(Br)cncc43)c3cc(F)ccc3n12
InChIInChI=1S/C18H14BrFN6/c1-10-23-24-18-22-17(13-7-11(20)4-5-15(13)26(10)18)25-6-2-3-12-14(19)8-21-9-16(12)25/h4-5,7-9H,2-3,6H2,1H3
InChIKeySLTJRNZOYSFELR-UHFFFAOYSA-N
MW413.25 g/mol
LogP3.97
Rot. Bonds1

About 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline

5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156536312) 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-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156536312
Molecular FormulaC18H14BrFN6
Molecular Weight413.25 g/mol
Exact Mass412.04
IUPAC Name5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(Br)cncc43)c3cc(F)ccc3n12
InChIInChI=1S/C18H14BrFN6/c1-10-23-24-18-22-17(13-7-11(20)4-5-15(13)26(10)18)25-6-2-3-12-14(19)8-21-9-16(12)25/h4-5,7-9H,2-3,6H2,1H3
InChIKeySLTJRNZOYSFELR-UHFFFAOYSA-N
XLogP3.97
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline (CID 156536312) is 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCCc4c(Br)cncc43)c3cc(F)ccc3n12.
What is the InChIKey of 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is SLTJRNZOYSFELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN6/c1-10-23-24-18-22-17(13-7-11(20)4-5-15(13)26(10)18)25-6-2-3-12-14(19)8-21-9-16(12)25/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 413.25 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156536312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).