3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one

C19H21FN2O4 — CID 162648711

IUPAC3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCCN1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN2O4/c1-14-18(17(23)6-12-25-14)26-13-11-21-7-9-22(10-8-21)19(24)15-2-4-16(20)5-3-15/h2-6,12H,7-11,13H2,1H3
InChIKeyAHYWOCBRZPCRAD-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.92
Rot. Bonds5

About 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one

3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one (PubChem CID 162648711) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one
PubChem CID162648711
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Name3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCCN1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN2O4/c1-14-18(17(23)6-12-25-14)26-13-11-21-7-9-22(10-8-21)19(24)15-2-4-16(20)5-3-15/h2-6,12H,7-11,13H2,1H3
InChIKeyAHYWOCBRZPCRAD-UHFFFAOYSA-N
XLogP1.92
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one?
The IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one (CID 162648711) is 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one.
What is the SMILES notation for 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one?
The canonical SMILES for 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one is Cc1occc(=O)c1OCCN1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one?
The InChIKey is AHYWOCBRZPCRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4/c1-14-18(17(23)6-12-25-14)26-13-11-21-7-9-22(10-8-21)19(24)15-2-4-16(20)5-3-15/h2-6,12H,7-11,13H2,1H3.
What are the key properties of 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one?
3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one has a molecular weight of 360.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one is sourced from PubChem (CID 162648711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).