4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C29H27FN6O2 — CID 22423859

About 4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22423859) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 22423859
• Molecular Formula: C29H27FN6O2
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.22
• IUPAC Name: 4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C29H27FN6O2/c30-22-10-12-23(13-11-22)33-16-18-34(19-17-33)27(37)15-14-26-31-32-29-35(20-21-6-2-1-3-7-21)28(38)24-8-4-5-9-25(24)36(26)29/h1-13H,14-20H2
• InChIKey: XYCPEQIHMLIHMW-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 75.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22423859) is 4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of 4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is XYCPEQIHMLIHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c30-22-10-12-23(13-11-22)33-16-18-34(19-17-33)27(37)15-14-26-31-32-29-35(20-21-6-2-1-3-7-21)28(38)24-8-4-5-9-25(24)36(26)29/h1-13H,14-20H2.

What are the key properties of 4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 510.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22423859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).