1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one

C23H23FN6O — CID 46045180

IUPAC1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4F)n23)CC1
InChIInChI=1S/C23H23FN6O/c1-15(2)22(31)28-11-13-29(14-12-28)23-25-19-10-6-4-8-17(19)21-27-26-20(30(21)23)16-7-3-5-9-18(16)24/h3-10,15H,11-14H2,1-2H3
InChIKeyOCXYTBNCACUCQE-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.39
Rot. Bonds3

About 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 46045180) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID46045180
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4F)n23)CC1
InChIInChI=1S/C23H23FN6O/c1-15(2)22(31)28-11-13-29(14-12-28)23-25-19-10-6-4-8-17(19)21-27-26-20(30(21)23)16-7-3-5-9-18(16)24/h3-10,15H,11-14H2,1-2H3
InChIKeyOCXYTBNCACUCQE-UHFFFAOYSA-N
XLogP3.39
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one (CID 46045180) is 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4F)n23)CC1.
What is the InChIKey of 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is OCXYTBNCACUCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-15(2)22(31)28-11-13-29(14-12-28)23-25-19-10-6-4-8-17(19)21-27-26-20(30(21)23)16-7-3-5-9-18(16)24/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 418.48 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 46045180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).