3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide

C26H22FN5O3 — CID 20880941

IUPAC3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C26H22FN5O3/c1-35-20-6-4-5-19(15-20)28-24(33)14-13-23-29-30-26-31(16-17-9-11-18(27)12-10-17)25(34)21-7-2-3-8-22(21)32(23)26/h2-12,15H,13-14,16H2,1H3,(H,28,33)
InChIKeySKNCZAONSRLXAA-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.81
Rot. Bonds7

About 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide

3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide (PubChem CID 20880941) has the molecular formula C26H22FN5O3 and a molecular weight of 471.49 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide
PubChem CID20880941
Molecular FormulaC26H22FN5O3
Molecular Weight471.49 g/mol
Exact Mass471.17
IUPAC Name3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C26H22FN5O3/c1-35-20-6-4-5-19(15-20)28-24(33)14-13-23-29-30-26-31(16-17-9-11-18(27)12-10-17)25(34)21-7-2-3-8-22(21)32(23)26/h2-12,15H,13-14,16H2,1H3,(H,28,33)
InChIKeySKNCZAONSRLXAA-UHFFFAOYSA-N
XLogP3.81
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide
CID 20880962
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 20880886
N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 6622915
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 20880758
4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46260289
3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16801035
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880905
3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 20880934
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 16807289
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 20880764
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide
CID 16807361
N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880908

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide (CID 20880941) is 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide is COc1cccc(NC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide?
The InChIKey is SKNCZAONSRLXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3/c1-35-20-6-4-5-19(15-20)28-24(33)14-13-23-29-30-26-31(16-17-9-11-18(27)12-10-17)25(34)21-7-2-3-8-22(21)32(23)26/h2-12,15H,13-14,16H2,1H3,(H,28,33).
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide?
3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide has a molecular weight of 471.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 20880941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).