4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol

C24H22FN5O — CID 165380410

IUPAC4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCc1nnc2nc(N3CCCc4c(C#CC(C)(C)O)cccc43)c3c(F)cccc3n12
InChIInChI=1S/C24H22FN5O/c1-15-27-28-23-26-22(21-18(25)9-5-11-20(21)30(15)23)29-14-6-8-17-16(7-4-10-19(17)29)12-13-24(2,3)31/h4-5,7,9-11,31H,6,8,14H2,1-3H3
InChIKeyIRSNGIIJXGRYAH-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.93
Rot. Bonds1

About 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol

4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 165380410) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol
PubChem CID165380410
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCc1nnc2nc(N3CCCc4c(C#CC(C)(C)O)cccc43)c3c(F)cccc3n12
InChIInChI=1S/C24H22FN5O/c1-15-27-28-23-26-22(21-18(25)9-5-11-20(21)30(15)23)29-14-6-8-17-16(7-4-10-19(17)29)12-13-24(2,3)31/h4-5,7,9-11,31H,6,8,14H2,1-3H3
InChIKeyIRSNGIIJXGRYAH-UHFFFAOYSA-N
XLogP3.93
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-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-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol (CID 165380410) is 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol is Cc1nnc2nc(N3CCCc4c(C#CC(C)(C)O)cccc43)c3c(F)cccc3n12.
What is the InChIKey of 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is IRSNGIIJXGRYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c1-15-27-28-23-26-22(21-18(25)9-5-11-20(21)30(15)23)29-14-6-8-17-16(7-4-10-19(17)29)12-13-24(2,3)31/h4-5,7,9-11,31H,6,8,14H2,1-3H3.
What are the key properties of 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol?
4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 415.47 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 165380410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).