3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione

C20H17BrN2O5 — CID 138694206

IUPAC3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
SMILESCOc1ccc(CN2C(=O)CCC(n3c(=O)oc4c(Br)cccc43)C2=O)cc1
InChIInChI=1S/C20H17BrN2O5/c1-27-13-7-5-12(6-8-13)11-22-17(24)10-9-16(19(22)25)23-15-4-2-3-14(21)18(15)28-20(23)26/h2-8,16H,9-11H2,1H3
InChIKeyKEMPRPKEMZWMPF-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.26
Rot. Bonds4

About 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione

3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione (PubChem CID 138694206) has the molecular formula C20H17BrN2O5 and a molecular weight of 445.27 g/mol. Its IUPAC name is 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
PubChem CID138694206
Molecular FormulaC20H17BrN2O5
Molecular Weight445.27 g/mol
Exact Mass444.03
IUPAC Name3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
SMILESCOc1ccc(CN2C(=O)CCC(n3c(=O)oc4c(Br)cccc43)C2=O)cc1
InChIInChI=1S/C20H17BrN2O5/c1-27-13-7-5-12(6-8-13)11-22-17(24)10-9-16(19(22)25)23-15-4-2-3-14(21)18(15)28-20(23)26/h2-8,16H,9-11H2,1H3
InChIKeyKEMPRPKEMZWMPF-UHFFFAOYSA-N
XLogP3.26
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.26
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

3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 164566952
3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 169121013
3-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 177301914
tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177302011
6-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carbaldehyde
CID 177302355
3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 138695883
2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid
CID 138695854
3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde
CID 177302294
3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3,5-dimethyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 170262359
4-[[3-hydroxy-1-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 170327222
tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate
CID 164567388
(1R,5S)-6-tert-butyl-3-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 155438816

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The IUPAC name of 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione (CID 138694206) is 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione.
What is the SMILES notation for 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The canonical SMILES for 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione is COc1ccc(CN2C(=O)CCC(n3c(=O)oc4c(Br)cccc43)C2=O)cc1.
What is the InChIKey of 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The InChIKey is KEMPRPKEMZWMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5/c1-27-13-7-5-12(6-8-13)11-22-17(24)10-9-16(19(22)25)23-15-4-2-3-14(21)18(15)28-20(23)26/h2-8,16H,9-11H2,1H3.
What are the key properties of 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione has a molecular weight of 445.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione is sourced from PubChem (CID 138694206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).