1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H21FN6O2 — CID 30871671

IUPAC1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CN3CCN(C(=O)c4cccc(F)c4)CC3)nnc12
InChIInChI=1S/C22H21FN6O2/c1-26-21(31)17-7-2-3-8-18(17)29-19(24-25-22(26)29)14-27-9-11-28(12-10-27)20(30)15-5-4-6-16(23)13-15/h2-8,13H,9-12,14H2,1H3
InChIKeyDULZSIVOCGOGSQ-UHFFFAOYSA-N
MW420.45 g/mol
LogP1.68
Rot. Bonds3

About 1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 30871671) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID30871671
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CN3CCN(C(=O)c4cccc(F)c4)CC3)nnc12
InChIInChI=1S/C22H21FN6O2/c1-26-21(31)17-7-2-3-8-18(17)29-19(24-25-22(26)29)14-27-9-11-28(12-10-27)20(30)15-5-4-6-16(23)13-15/h2-8,13H,9-12,14H2,1H3
InChIKeyDULZSIVOCGOGSQ-UHFFFAOYSA-N
XLogP1.68
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20881105
4,7-dimethyl-1-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112841338
1-[(N-ethyl-3-fluoroanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55868235
1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47019479
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27058959
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
2-methyl-N-[(3R)-1-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]pyrrolidin-3-yl]propanamide
CID 154876804
3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-methylquinoxalin-2-one
CID 53131472
1-[(4-ethylpiperazin-1-yl)methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 87012369
1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 167842993
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
4-methyl-1-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18291595

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 30871671) is 1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(CN3CCN(C(=O)c4cccc(F)c4)CC3)nnc12.
What is the InChIKey of 1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is DULZSIVOCGOGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-26-21(31)17-7-2-3-8-18(17)29-19(24-25-22(26)29)14-27-9-11-28(12-10-27)20(30)15-5-4-6-16(23)13-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 420.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 30871671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).