4-[1-(9-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 156557233

IUPAC4-[1-(9-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)c3cccc(F)c3n12
InChIInChI=1S/C24H22FN5O/c1-15-27-28-23-26-22(18-8-5-10-19(25)21(18)30(15)23)29-14-6-9-17-16(7-4-11-20(17)29)12-13-24(2,3)31/h4-5,7-8,10-11,31H,6,9,14H2,1-3H3
InChIKeySXPPNOHDAJOIKD-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.93
Rot. Bonds1

About 4-[1-(9-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-(9-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 156557233) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-[1-(9-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-(9-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 CID156557233
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name4-[1-(9-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)c3cccc(F)c3n12
InChIInChI=1S/C24H22FN5O/c1-15-27-28-23-26-22(18-8-5-10-19(25)21(18)30(15)23)29-14-6-9-17-16(7-4-11-20(17)29)12-13-24(2,3)31/h4-5,7-8,10-11,31H,6,9,14H2,1-3H3
InChIKeySXPPNOHDAJOIKD-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-(9-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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Related Compounds

N,3-dimethyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 16023100
2-{[2-(3-Fluoro-phenyl)-5,6,7,8-tetrahydro-pyrazolo[5,1-b]quinazolin-9-yl]-methyl-amino}-ethanol
CID 1441769
4-[3-(2-Fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 3597984
5-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-3-methyl[1,2,4]triazolo[4,3-c]quinazoline
CID 15990148
N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 90032147
(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol
CID 58515015
US11845723, Example 120
CID 156536217
US11845723, Example 706
CID 156536227
US11845723, Example 779
CID 156536236
US11845723, Example 745
CID 156536240
US11845723, Example 602
CID 156536249
US11845723, Example 613
CID 156536251

Frequently Asked Questions

What is the IUPAC name of 4-[1-(9-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-(9-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 156557233) is 4-[1-(9-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-(9-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-(9-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)c3cccc(F)c3n12.
What is the InChIKey of 4-[1-(9-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 SXPPNOHDAJOIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c1-15-27-28-23-26-22(18-8-5-10-19(25)21(18)30(15)23)29-14-6-9-17-16(7-4-11-20(17)29)12-13-24(2,3)31/h4-5,7-8,10-11,31H,6,9,14H2,1-3H3.
What are the key properties of 4-[1-(9-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-(9-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-(9-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 156557233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).