3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

C23H23FN6O4 — CID 50836942

IUPAC3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3cccc(F)c3)nc12
InChIInChI=1S/C23H23FN6O4/c1-14(2)25-19(31)10-11-28-21(33)17-8-3-4-9-18(17)30-22(28)27-29(23(30)34)13-20(32)26-16-7-5-6-15(24)12-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyFBVXZOICJPTSGR-UHFFFAOYSA-N
MW466.47 g/mol
LogP1.50
Rot. Bonds7

About 3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide (PubChem CID 50836942) has the molecular formula C23H23FN6O4 and a molecular weight of 466.47 g/mol. Its IUPAC name is 3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
PubChem CID50836942
Molecular FormulaC23H23FN6O4
Molecular Weight466.47 g/mol
Exact Mass466.18
IUPAC Name3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3cccc(F)c3)nc12
InChIInChI=1S/C23H23FN6O4/c1-14(2)25-19(31)10-11-28-21(33)17-8-3-4-9-18(17)30-22(28)27-29(23(30)34)13-20(32)26-16-7-5-6-15(24)12-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,25,31)(H,26,32)
InChIKeyFBVXZOICJPTSGR-UHFFFAOYSA-N
XLogP1.50
TPSA119.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836838
3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836837
3-[2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836943
3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
CID 50836788
3-[2-[2-(benzylamino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836940
2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775572
N-butan-2-yl-3-[2-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 50836907
3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 46393365
N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775563
N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 94199008
3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836818
3-[1-[(3-fluorophenyl)methylsulfanyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50837079

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide (CID 50836942) is 3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3cccc(F)c3)nc12.
What is the InChIKey of 3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The InChIKey is FBVXZOICJPTSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O4/c1-14(2)25-19(31)10-11-28-21(33)17-8-3-4-9-18(17)30-22(28)27-29(23(30)34)13-20(32)26-16-7-5-6-15(24)12-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,25,31)(H,26,32).
What are the key properties of 3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide has a molecular weight of 466.47 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 50836942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).