5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

C40H31BrF2N12 — CID 167579886

IUPAC5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCC1(C#Cc2ccnc3c2CCCN3c2nc3nncn3c3ccc(F)cc23)CC1.Fc1ccc2c(c1)c(N1CCCc3c(Br)ccnc31)nc1nncn12
InChIInChI=1S/C23H19FN6.C17H12BrFN6/c1-23(9-10-23)8-6-15-7-11-25-20-17(15)3-2-12-29(20)21-18-13-16(24)4-5-19(18)30-14-26-28-22(30)27-21;18-13-5-6-20-15-11(13)2-1-7-24(15)16-12-8-10(19)3-4-14(12)25-9-21-23-17(25)22-16/h4-5,7,11,13-14H,2-3,9-10,12H2,1H3;3-6,8-9H,1-2,7H2
InChIKeyHARFVGGISPBOTA-UHFFFAOYSA-N
MW797.67 g/mol
LogP7.71
Rot. Bonds2

About 5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 167579886) has the molecular formula C40H31BrF2N12 and a molecular weight of 797.67 g/mol. Its IUPAC name is 5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID167579886
Molecular FormulaC40H31BrF2N12
Molecular Weight797.67 g/mol
Exact Mass796.19
IUPAC Name5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCC1(C#Cc2ccnc3c2CCCN3c2nc3nncn3c3ccc(F)cc23)CC1.Fc1ccc2c(c1)c(N1CCCc3c(Br)ccnc31)nc1nncn12
InChIInChI=1S/C23H19FN6.C17H12BrFN6/c1-23(9-10-23)8-6-15-7-11-25-20-17(15)3-2-12-29(20)21-18-13-16(24)4-5-19(18)30-14-26-28-22(30)27-21;18-13-5-6-20-15-11(13)2-1-7-24(15)16-12-8-10(19)3-4-14(12)25-9-21-23-17(25)22-16/h4-5,7,11,13-14H,2-3,9-10,12H2,1H3;3-6,8-9H,1-2,7H2
InChIKeyHARFVGGISPBOTA-UHFFFAOYSA-N
XLogP7.71
TPSA118.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.67
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline with MolForge

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Related Compounds

US11845723, Example 613
CID 156536251
US11845723, Example 612
CID 156536284
US11845723, Example 616
CID 156536829
US11845723, Example 578
CID 156536847
US11845723, Example 618
CID 156536867
US11845723, Example 813
CID 156536913
US11845723, Example 579
CID 156536980
US11845723, Example 580
CID 156537067
US11845723, Example 606
CID 156537125
US11845723, Example 725
CID 156537235
US11845723, Example 583
CID 156537491
US11845723, Example 617
CID 156557109

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 167579886) is 5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is CC1(C#Cc2ccnc3c2CCCN3c2nc3nncn3c3ccc(F)cc23)CC1.Fc1ccc2c(c1)c(N1CCCc3c(Br)ccnc31)nc1nncn12.
What is the InChIKey of 5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is HARFVGGISPBOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6.C17H12BrFN6/c1-23(9-10-23)8-6-15-7-11-25-20-17(15)3-2-12-29(20)21-18-13-16(24)4-5-19(18)30-14-26-28-22(30)27-21;18-13-5-6-20-15-11(13)2-1-7-24(15)16-12-8-10(19)3-4-14(12)25-9-21-23-17(25)22-16/h4-5,7,11,13-14H,2-3,9-10,12H2,1H3;3-6,8-9H,1-2,7H2.
What are the key properties of 5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 797.67 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 167579886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).