4-[7-fluoro-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

C24H21F2N5O — CID 166549230

IUPAC4-[7-fluoro-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)cc(F)cc43)c3c(F)cccc3n12
InChIInChI=1S/C24H21F2N5O/c1-14-28-29-23-27-22(21-18(26)7-4-8-19(21)31(14)23)30-11-5-6-17-15(9-10-24(2,3)32)12-16(25)13-20(17)30/h4,7-8,12-13,32H,5-6,11H2,1-3H3
InChIKeySNPOMBJMFSTPOE-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.07
Rot. Bonds1

About 4-[7-fluoro-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-[7-fluoro-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 166549230) has the molecular formula C24H21F2N5O and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[7-fluoro-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-[7-fluoro-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 CID166549230
Molecular FormulaC24H21F2N5O
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC Name4-[7-fluoro-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)cc(F)cc43)c3c(F)cccc3n12
InChIInChI=1S/C24H21F2N5O/c1-14-28-29-23-27-22(21-18(26)7-4-8-19(21)31(14)23)30-11-5-6-17-15(9-10-24(2,3)32)12-16(25)13-20(17)30/h4,7-8,12-13,32H,5-6,11H2,1-3H3
InChIKeySNPOMBJMFSTPOE-UHFFFAOYSA-N
XLogP4.07
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-fluoro-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-[7-fluoro-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 166549230) is 4-[7-fluoro-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-[7-fluoro-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-[7-fluoro-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)cc(F)cc43)c3c(F)cccc3n12.
What is the InChIKey of 4-[7-fluoro-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 SNPOMBJMFSTPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O/c1-14-28-29-23-27-22(21-18(26)7-4-8-19(21)31(14)23)30-11-5-6-17-15(9-10-24(2,3)32)12-16(25)13-20(17)30/h4,7-8,12-13,32H,5-6,11H2,1-3H3.
What are the key properties of 4-[7-fluoro-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-[7-fluoro-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 433.46 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-fluoro-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 166549230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).