4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol

C23H21FN6O — CID 156536812

IUPAC4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCc1nnc2nc(N3CCCc4c(C#CC(C)(C)O)cncc43)c3cc(F)ccc3n12
InChIInChI=1S/C23H21FN6O/c1-14-27-28-22-26-21(18-11-16(24)6-7-19(18)30(14)22)29-10-4-5-17-15(8-9-23(2,3)31)12-25-13-20(17)29/h6-7,11-13,31H,4-5,10H2,1-3H3
InChIKeyCDQSJOWRGYWGFM-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.33
Rot. Bonds1

About 4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol

4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 156536812) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol
PubChem CID156536812
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCc1nnc2nc(N3CCCc4c(C#CC(C)(C)O)cncc43)c3cc(F)ccc3n12
InChIInChI=1S/C23H21FN6O/c1-14-27-28-22-26-21(18-11-16(24)6-7-19(18)30(14)22)29-10-4-5-17-15(8-9-23(2,3)31)12-25-13-20(17)29/h6-7,11-13,31H,4-5,10H2,1-3H3
InChIKeyCDQSJOWRGYWGFM-UHFFFAOYSA-N
XLogP3.33
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol (CID 156536812) is 4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol is Cc1nnc2nc(N3CCCc4c(C#CC(C)(C)O)cncc43)c3cc(F)ccc3n12.
What is the InChIKey of 4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is CDQSJOWRGYWGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-14-27-28-22-26-21(18-11-16(24)6-7-19(18)30(14)22)29-10-4-5-17-15(8-9-23(2,3)31)12-25-13-20(17)29/h6-7,11-13,31H,4-5,10H2,1-3H3.
What are the key properties of 4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol?
4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 416.46 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 156536812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).