4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one

C19H21N3O2 — CID 10019089

IUPAC4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESO=C1COc2c(N3CCNCC3)cccc2N1Cc1ccccc1
InChIInChI=1S/C19H21N3O2/c23-18-14-24-19-16(21-11-9-20-10-12-21)7-4-8-17(19)22(18)13-15-5-2-1-3-6-15/h1-8,20H,9-14H2
InChIKeyJLQDVDRTBNCXHS-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.02
Rot. Bonds3

About 4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one

4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one (PubChem CID 10019089) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one
PubChem CID10019089
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESO=C1COc2c(N3CCNCC3)cccc2N1Cc1ccccc1
InChIInChI=1S/C19H21N3O2/c23-18-14-24-19-16(21-11-9-20-10-12-21)7-4-8-17(19)22(18)13-15-5-2-1-3-6-15/h1-8,20H,9-14H2
InChIKeyJLQDVDRTBNCXHS-UHFFFAOYSA-N
XLogP2.02
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one?
The IUPAC name of 4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one (CID 10019089) is 4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one is O=C1COc2c(N3CCNCC3)cccc2N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one?
The InChIKey is JLQDVDRTBNCXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-18-14-24-19-16(21-11-9-20-10-12-21)7-4-8-17(19)22(18)13-15-5-2-1-3-6-15/h1-8,20H,9-14H2.
What are the key properties of 4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one?
4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one has a molecular weight of 323.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-piperazin-1-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 10019089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).