N-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide

C21H20FN5O2 — CID 16675303

IUPACN-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
SMILESCC(C)c1nc2ccccc2c2nn(CC(=O)NCc3ccc(F)cc3)c(=O)n12
InChIInChI=1S/C21H20FN5O2/c1-13(2)19-24-17-6-4-3-5-16(17)20-25-26(21(29)27(19)20)12-18(28)23-11-14-7-9-15(22)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,23,28)
InChIKeyDYZHMFWVQDUPFV-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.62
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide

N-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide (PubChem CID 16675303) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
PubChem CID16675303
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
SMILESCC(C)c1nc2ccccc2c2nn(CC(=O)NCc3ccc(F)cc3)c(=O)n12
InChIInChI=1S/C21H20FN5O2/c1-13(2)19-24-17-6-4-3-5-16(17)20-25-26(21(29)27(19)20)12-18(28)23-11-14-7-9-15(22)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,23,28)
InChIKeyDYZHMFWVQDUPFV-UHFFFAOYSA-N
XLogP2.62
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide (CID 16675303) is N-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide is CC(C)c1nc2ccccc2c2nn(CC(=O)NCc3ccc(F)cc3)c(=O)n12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide?
The InChIKey is DYZHMFWVQDUPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-13(2)19-24-17-6-4-3-5-16(17)20-25-26(21(29)27(19)20)12-18(28)23-11-14-7-9-15(22)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,23,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide?
N-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide has a molecular weight of 393.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide is sourced from PubChem (CID 16675303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).