1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C22H26N4O6 — CID 56567090

IUPAC1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESO=C(CCC(=O)N1CCOc2ccccc21)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1
InChIInChI=1S/C22H26N4O6/c27-18(5-6-19(28)25-13-14-32-17-4-2-1-3-16(17)25)23-9-11-24(12-10-23)22(31)15-26-20(29)7-8-21(26)30/h1-4H,5-15H2
InChIKeyFHJSZWGBMYWNSI-UHFFFAOYSA-N
MW442.47 g/mol
LogP0.01
Rot. Bonds5

About 1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 56567090) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
PubChem CID56567090
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESO=C(CCC(=O)N1CCOc2ccccc21)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1
InChIInChI=1S/C22H26N4O6/c27-18(5-6-19(28)25-13-14-32-17-4-2-1-3-16(17)25)23-9-11-24(12-10-23)22(31)15-26-20(29)7-8-21(26)30/h1-4H,5-15H2
InChIKeyFHJSZWGBMYWNSI-UHFFFAOYSA-N
XLogP0.01
TPSA107.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56560282
5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9041546
5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9269238
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 56567469
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56562177
(3aS,7aS)-2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98412866
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1,4-dione
CID 56560018
4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56565913
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 56563412
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 56567090) is 1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is O=C(CCC(=O)N1CCOc2ccccc21)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1.
What is the InChIKey of 1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The InChIKey is FHJSZWGBMYWNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c27-18(5-6-19(28)25-13-14-32-17-4-2-1-3-16(17)25)23-9-11-24(12-10-23)22(31)15-26-20(29)7-8-21(26)30/h1-4H,5-15H2.
What are the key properties of 1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 442.47 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 56567090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).