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

C21H18FN5O2 — CID 16669141

IUPAC2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[(3-fluorophenyl)methyl]acetamide
SMILESO=C(Cn1nc2c3ccccc3nc(C3CC3)n2c1=O)NCc1cccc(F)c1
InChIInChI=1S/C21H18FN5O2/c22-15-5-3-4-13(10-15)11-23-18(28)12-26-21(29)27-19(14-8-9-14)24-17-7-2-1-6-16(17)20(27)25-26/h1-7,10,14H,8-9,11-12H2,(H,23,28)
InChIKeyXJWHAUPEKYDTIU-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.38
Rot. Bonds5

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

2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 16669141) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID16669141
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[(3-fluorophenyl)methyl]acetamide
SMILESO=C(Cn1nc2c3ccccc3nc(C3CC3)n2c1=O)NCc1cccc(F)c1
InChIInChI=1S/C21H18FN5O2/c22-15-5-3-4-13(10-15)11-23-18(28)12-26-21(29)27-19(14-8-9-14)24-17-7-2-1-6-16(17)20(27)25-26/h1-7,10,14H,8-9,11-12H2,(H,23,28)
InChIKeyXJWHAUPEKYDTIU-UHFFFAOYSA-N
XLogP2.38
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[(3-fluorophenyl)methyl]acetamide (CID 16669141) is 2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[(3-fluorophenyl)methyl]acetamide is O=C(Cn1nc2c3ccccc3nc(C3CC3)n2c1=O)NCc1cccc(F)c1.
What is the InChIKey of 2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is XJWHAUPEKYDTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c22-15-5-3-4-13(10-15)11-23-18(28)12-26-21(29)27-19(14-8-9-14)24-17-7-2-1-6-16(17)20(27)25-26/h1-7,10,14H,8-9,11-12H2,(H,23,28).
What are the key properties of 2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[(3-fluorophenyl)methyl]acetamide?
2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 391.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 16669141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).