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

C30H29FN6O3 — CID 18559260

IUPAC4-[(4-fluorophenyl)methyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)CC1
InChIInChI=1S/C30H29FN6O3/c1-40-26-9-5-4-8-25(26)34-16-18-35(19-17-34)28(38)15-14-27-32-33-30-36(20-21-10-12-22(31)13-11-21)29(39)23-6-2-3-7-24(23)37(27)30/h2-13H,14-20H2,1H3
InChIKeyMTJDXIALBOEZEK-UHFFFAOYSA-N
MW540.60 g/mol
LogP3.52
Rot. Bonds7

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

4-[(4-fluorophenyl)methyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 18559260) has the molecular formula C30H29FN6O3 and a molecular weight of 540.60 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID18559260
Molecular FormulaC30H29FN6O3
Molecular Weight540.60 g/mol
Exact Mass540.23
IUPAC Name4-[(4-fluorophenyl)methyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)CC1
InChIInChI=1S/C30H29FN6O3/c1-40-26-9-5-4-8-25(26)34-16-18-35(19-17-34)28(38)15-14-27-32-33-30-36(20-21-10-12-22(31)13-11-21)29(39)23-6-2-3-7-24(23)37(27)30/h2-13H,14-20H2,1H3
InChIKeyMTJDXIALBOEZEK-UHFFFAOYSA-N
XLogP3.52
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 18559260) is 4-[(4-fluorophenyl)methyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1ccccc1N1CCN(C(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is MTJDXIALBOEZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O3/c1-40-26-9-5-4-8-25(26)34-16-18-35(19-17-34)28(38)15-14-27-32-33-30-36(20-21-10-12-22(31)13-11-21)29(39)23-6-2-3-7-24(23)37(27)30/h2-13H,14-20H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-[(4-fluorophenyl)methyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 540.60 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 18559260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).