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

C26H22FN5O2 — CID 20880814

IUPACN-benzyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESO=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCc1ccccc1
InChIInChI=1S/C26H22FN5O2/c27-20-12-10-19(11-13-20)17-31-25(34)21-8-4-5-9-22(21)32-23(29-30-26(31)32)14-15-24(33)28-16-18-6-2-1-3-7-18/h1-13H,14-17H2,(H,28,33)
InChIKeyQBZWKWKPTNICFF-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.48
Rot. Bonds7

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

N-benzyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 20880814) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-benzyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
PubChem CID20880814
Molecular FormulaC26H22FN5O2
Molecular Weight455.49 g/mol
Exact Mass455.18
IUPAC NameN-benzyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESO=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCc1ccccc1
InChIInChI=1S/C26H22FN5O2/c27-20-12-10-19(11-13-20)17-31-25(34)21-8-4-5-9-22(21)32-23(29-30-26(31)32)14-15-24(33)28-16-18-6-2-1-3-7-18/h1-13H,14-17H2,(H,28,33)
InChIKeyQBZWKWKPTNICFF-UHFFFAOYSA-N
XLogP3.48
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The IUPAC name of N-benzyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 20880814) is N-benzyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.
What is the SMILES notation for N-benzyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The canonical SMILES for N-benzyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The InChIKey is QBZWKWKPTNICFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2/c27-20-12-10-19(11-13-20)17-31-25(34)21-8-4-5-9-22(21)32-23(29-30-26(31)32)14-15-24(33)28-16-18-6-2-1-3-7-18/h1-13H,14-17H2,(H,28,33).
What are the key properties of N-benzyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
N-benzyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 455.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 20880814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).