4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C28H26FN5O3 — CID 50775272

IUPAC4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccccc4F)c(=O)n3c2c1
InChIInChI=1S/C28H26FN5O3/c1-3-18(2)30-25(35)20-13-14-22-24(15-20)34-27(32(26(22)36)16-19-9-5-4-6-10-19)31-33(28(34)37)17-21-11-7-8-12-23(21)29/h4-15,18H,3,16-17H2,1-2H3,(H,30,35)
InChIKeyUXTCIFGAVNEBKS-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.57
Rot. Bonds7

About 4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775272) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50775272
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccccc4F)c(=O)n3c2c1
InChIInChI=1S/C28H26FN5O3/c1-3-18(2)30-25(35)20-13-14-22-24(15-20)34-27(32(26(22)36)16-19-9-5-4-6-10-19)31-33(28(34)37)17-21-11-7-8-12-23(21)29/h4-15,18H,3,16-17H2,1-2H3,(H,30,35)
InChIKeyUXTCIFGAVNEBKS-UHFFFAOYSA-N
XLogP3.57
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide 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

N-butan-2-yl-2-[(2-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774846
N-[(2S)-butan-2-yl]-2-[(2-chloro-6-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 92766486
4-benzyl-2-[2-(tert-butylamino)-2-oxoethyl]-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 30849494
N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 95053979
4-benzyl-2-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775311
N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775229
N-butan-2-yl-4-(3-methylbutyl)-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774925
N-butan-2-yl-2-[(4-ethenylphenyl)methyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774708
N-[(2S)-butan-2-yl]-2-[(2-chloro-6-fluorophenyl)methyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 30849328
N-butan-2-yl-4-methyl-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775204
2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775228
2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774890

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775272) is 4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccccc4F)c(=O)n3c2c1.
What is the InChIKey of 4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is UXTCIFGAVNEBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-3-18(2)30-25(35)20-13-14-22-24(15-20)34-27(32(26(22)36)16-19-9-5-4-6-10-19)31-33(28(34)37)17-21-11-7-8-12-23(21)29/h4-15,18H,3,16-17H2,1-2H3,(H,30,35).
What are the key properties of 4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).