3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one

C19H20FN4O+ — CID 2595223

IUPAC3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1C[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H19FN4O/c20-16-6-2-4-8-18(16)23-11-9-22(10-12-23)14-24-13-21-17-7-3-1-5-15(17)19(24)25/h1-8,13H,9-12,14H2/p+1
InChIKeyVYYVXMKDVASKGB-UHFFFAOYSA-O
MW339.39 g/mol
LogP0.90
Rot. Bonds3

About 3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one

3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one (PubChem CID 2595223) has the molecular formula C19H20FN4O+ and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one
PubChem CID2595223
Molecular FormulaC19H20FN4O+
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1C[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H19FN4O/c20-16-6-2-4-8-18(16)23-11-9-22(10-12-23)14-24-13-21-17-7-3-1-5-15(17)19(24)25/h1-8,13H,9-12,14H2/p+1
InChIKeyVYYVXMKDVASKGB-UHFFFAOYSA-O
XLogP0.90
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one?
The IUPAC name of 3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one (CID 2595223) is 3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one is O=c1c2ccccc2ncn1C[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one?
The InChIKey is VYYVXMKDVASKGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19FN4O/c20-16-6-2-4-8-18(16)23-11-9-22(10-12-23)14-24-13-21-17-7-3-1-5-15(17)19(24)25/h1-8,13H,9-12,14H2/p+1.
What are the key properties of 3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one?
3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one has a molecular weight of 339.39 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 2595223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).