(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

C23H22FN5O5S — CID 25348754

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)nnc12
InChIInChI=1S/C23H22FN5O5S/c1-27-21(30)16-7-3-4-8-18(16)29-20(25-26-23(27)29)14-34-22(31)15-9-10-17(24)19(13-15)35(32,33)28-11-5-2-6-12-28/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3
InChIKeyOYVZYWRIPBJEGP-UHFFFAOYSA-N
MW499.52 g/mol
LogP2.25
Rot. Bonds5

About (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 25348754) has the molecular formula C23H22FN5O5S and a molecular weight of 499.52 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID25348754
Molecular FormulaC23H22FN5O5S
Molecular Weight499.52 g/mol
Exact Mass499.13
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)nnc12
InChIInChI=1S/C23H22FN5O5S/c1-27-21(30)16-7-3-4-8-18(16)29-20(25-26-23(27)29)14-34-22(31)15-9-10-17(24)19(13-15)35(32,33)28-11-5-2-6-12-28/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3
InChIKeyOYVZYWRIPBJEGP-UHFFFAOYSA-N
XLogP2.25
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (CID 25348754) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is Cn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)nnc12.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is OYVZYWRIPBJEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O5S/c1-27-21(30)16-7-3-4-8-18(16)29-20(25-26-23(27)29)14-34-22(31)15-9-10-17(24)19(13-15)35(32,33)28-11-5-2-6-12-28/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3.
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 499.52 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 25348754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).