3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

C23H21N3O5 — CID 20917462

IUPAC3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccccc1N1CCN(c2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)CC1
InChIInChI=1S/C23H21N3O5/c1-30-17-5-3-2-4-16(17)25-8-10-26(11-9-25)21-20(22(28)23(21)29)14-6-7-15-18(12-14)31-13-19(27)24-15/h2-7,12H,8-11,13H2,1H3,(H,24,27)
InChIKeyJVLLNUCUADAHCQ-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.62
Rot. Bonds4

About 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione (PubChem CID 20917462) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
PubChem CID20917462
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccccc1N1CCN(c2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)CC1
InChIInChI=1S/C23H21N3O5/c1-30-17-5-3-2-4-16(17)25-8-10-26(11-9-25)21-20(22(28)23(21)29)14-6-7-15-18(12-14)31-13-19(27)24-15/h2-7,12H,8-11,13H2,1H3,(H,24,27)
InChIKeyJVLLNUCUADAHCQ-UHFFFAOYSA-N
XLogP1.62
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione
CID 20926840
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
CID 20921684
3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
CID 20917476
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 20909918
4-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazin-6-one
CID 94948965
7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341329
3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917467
3-(2,5-dimethylanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 46277853
3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917459
7-(2-methoxyphenyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 117000658
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 55382185
6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 21263905

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione (CID 20917462) is 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione is COc1ccccc1N1CCN(c2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)CC1.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is JVLLNUCUADAHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-30-17-5-3-2-4-16(17)25-8-10-26(11-9-25)21-20(22(28)23(21)29)14-6-7-15-18(12-14)31-13-19(27)24-15/h2-7,12H,8-11,13H2,1H3,(H,24,27).
What are the key properties of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 419.44 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20917462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).