(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-[(2,4-difluorobenzoyl)amino]butanoate

C22H19F2N5O4 — CID 30320927

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-[(2,4-difluorobenzoyl)amino]butanoate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)CCCNC(=O)c3ccc(F)cc3F)nnc12
InChIInChI=1S/C22H19F2N5O4/c1-28-21(32)15-5-2-3-6-17(15)29-18(26-27-22(28)29)12-33-19(30)7-4-10-25-20(31)14-9-8-13(23)11-16(14)24/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,25,31)
InChIKeyXEZZWOSEMOAIQT-UHFFFAOYSA-N
MW455.42 g/mol
LogP2.11
Rot. Bonds7

About (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-[(2,4-difluorobenzoyl)amino]butanoate

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-[(2,4-difluorobenzoyl)amino]butanoate (PubChem CID 30320927) has the molecular formula C22H19F2N5O4 and a molecular weight of 455.42 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-[(2,4-difluorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-[(2,4-difluorobenzoyl)amino]butanoate
PubChem CID30320927
Molecular FormulaC22H19F2N5O4
Molecular Weight455.42 g/mol
Exact Mass455.14
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-[(2,4-difluorobenzoyl)amino]butanoate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)CCCNC(=O)c3ccc(F)cc3F)nnc12
InChIInChI=1S/C22H19F2N5O4/c1-28-21(32)15-5-2-3-6-17(15)29-18(26-27-22(28)29)12-33-19(30)7-4-10-25-20(31)14-9-8-13(23)11-16(14)24/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,25,31)
InChIKeyXEZZWOSEMOAIQT-UHFFFAOYSA-N
XLogP2.11
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[(2,4-difluorobenzoyl)amino]butanoate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-[(2,4-difluorobenzoyl)amino]butanoate (CID 30320927) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-[(2,4-difluorobenzoyl)amino]butanoate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-[(2,4-difluorobenzoyl)amino]butanoate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-[(2,4-difluorobenzoyl)amino]butanoate is Cn1c(=O)c2ccccc2n2c(COC(=O)CCCNC(=O)c3ccc(F)cc3F)nnc12.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-[(2,4-difluorobenzoyl)amino]butanoate?
The InChIKey is XEZZWOSEMOAIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O4/c1-28-21(32)15-5-2-3-6-17(15)29-18(26-27-22(28)29)12-33-19(30)7-4-10-25-20(31)14-9-8-13(23)11-16(14)24/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,25,31).
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-[(2,4-difluorobenzoyl)amino]butanoate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-[(2,4-difluorobenzoyl)amino]butanoate has a molecular weight of 455.42 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(2,4-difluorobenzoyl)amino]butanoate is sourced from PubChem (CID 30320927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).