3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

C23H24N2O4 — CID 164995141

IUPAC3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
SMILESCC(C)(C)CCC(=O)c1ccc2c(ccc3onc(C4CCC(=O)NC4=O)c32)c1
InChIInChI=1S/C23H24N2O4/c1-23(2,3)11-10-17(26)14-4-6-15-13(12-14)5-8-18-20(15)21(25-29-18)16-7-9-19(27)24-22(16)28/h4-6,8,12,16H,7,9-11H2,1-3H3,(H,24,27,28)
InChIKeyYOQVVPCCZSQDHA-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.51
Rot. Bonds4

About 3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (PubChem CID 164995141) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
PubChem CID164995141
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
SMILESCC(C)(C)CCC(=O)c1ccc2c(ccc3onc(C4CCC(=O)NC4=O)c32)c1
InChIInChI=1S/C23H24N2O4/c1-23(2,3)11-10-17(26)14-4-6-15-13(12-14)5-8-18-20(15)21(25-29-18)16-7-9-19(27)24-22(16)28/h4-6,8,12,16H,7,9-11H2,1-3H3,(H,24,27,28)
InChIKeyYOQVVPCCZSQDHA-UHFFFAOYSA-N
XLogP4.51
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione with MolForge

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Related Compounds

N-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1,2]benzoxazol-7-yl]acetamide
CID 166649115
(3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
CID 163969965
(3R)-3-[7-[(dimethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167001494
1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde
CID 166648979
N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide
CID 167000987
(3R)-3-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649093
tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
CID 161398393
(3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167001174
3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166648831
(3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167000970
(3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649129
(3R)-3-furo[2,3-e][1,2]benzoxazol-8-ylpiperidine-2,6-dione
CID 164736981

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (CID 164995141) is 3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is CC(C)(C)CCC(=O)c1ccc2c(ccc3onc(C4CCC(=O)NC4=O)c32)c1.
What is the InChIKey of 3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The InChIKey is YOQVVPCCZSQDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-23(2,3)11-10-17(26)14-4-6-15-13(12-14)5-8-18-20(15)21(25-29-18)16-7-9-19(27)24-22(16)28/h4-6,8,12,16H,7,9-11H2,1-3H3,(H,24,27,28).
What are the key properties of 3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione has a molecular weight of 392.46 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 164995141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).