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

C17H12BrFN6 — CID 156536246

IUPAC5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1ccc2c(c1)c(N1CCCc3c(Br)cncc31)nc1nncn12
InChIInChI=1S/C17H12BrFN6/c18-13-7-20-8-15-11(13)2-1-5-24(15)16-12-6-10(19)3-4-14(12)25-9-21-23-17(25)22-16/h3-4,6-9H,1-2,5H2
InChIKeyXJICLVDRTVVONC-UHFFFAOYSA-N
MW399.23 g/mol
LogP3.66
Rot. Bonds1

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

5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156536246) has the molecular formula C17H12BrFN6 and a molecular weight of 399.23 g/mol. Its IUPAC name is 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-[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-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156536246
Molecular FormulaC17H12BrFN6
Molecular Weight399.23 g/mol
Exact Mass398.03
IUPAC Name5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1ccc2c(c1)c(N1CCCc3c(Br)cncc31)nc1nncn12
InChIInChI=1S/C17H12BrFN6/c18-13-7-20-8-15-11(13)2-1-5-24(15)16-12-6-10(19)3-4-14(12)25-9-21-23-17(25)22-16/h3-4,6-9H,1-2,5H2
InChIKeyXJICLVDRTVVONC-UHFFFAOYSA-N
XLogP3.66
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 53.66
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-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline (CID 156536246) is 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-[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-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline is Fc1ccc2c(c1)c(N1CCCc3c(Br)cncc31)nc1nncn12.
What is the InChIKey of 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is XJICLVDRTVVONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN6/c18-13-7-20-8-15-11(13)2-1-5-24(15)16-12-6-10(19)3-4-14(12)25-9-21-23-17(25)22-16/h3-4,6-9H,1-2,5H2.
What are the key properties of 5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 399.23 g/mol, XLogP of 3.66, 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-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156536246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).