3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione

C21H19BrFN3O4 — CID 169121013

IUPAC3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
SMILESCOc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4c(F)c(Br)ccc43)C2=O)cc1
InChIInChI=1S/C21H19BrFN3O4/c1-24-19-15(8-7-14(22)18(19)23)26(21(24)29)16-9-10-17(27)25(20(16)28)11-12-3-5-13(30-2)6-4-12/h3-8,16H,9-11H2,1-2H3
InChIKeyNTBFDNHNAJZHRN-UHFFFAOYSA-N
MW476.30 g/mol
LogP3.14
Rot. Bonds4

About 3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione

3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione (PubChem CID 169121013) has the molecular formula C21H19BrFN3O4 and a molecular weight of 476.30 g/mol. Its IUPAC name is 3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
PubChem CID169121013
Molecular FormulaC21H19BrFN3O4
Molecular Weight476.30 g/mol
Exact Mass475.05
IUPAC Name3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
SMILESCOc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4c(F)c(Br)ccc43)C2=O)cc1
InChIInChI=1S/C21H19BrFN3O4/c1-24-19-15(8-7-14(22)18(19)23)26(21(24)29)16-9-10-17(27)25(20(16)28)11-12-3-5-13(30-2)6-4-12/h3-8,16H,9-11H2,1-2H3
InChIKeyNTBFDNHNAJZHRN-UHFFFAOYSA-N
XLogP3.14
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 53.14
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
1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
CID 171598711
6-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carbaldehyde
CID 177302355
3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3,5-dimethyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 170262359
3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 138694206
tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
CID 163400133
3-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde
CID 177302294
3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 167288819
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
(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
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
tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate
CID 176612071

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The IUPAC name of 3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione (CID 169121013) is 3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione.
What is the SMILES notation for 3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The canonical SMILES for 3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione is COc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4c(F)c(Br)ccc43)C2=O)cc1.
What is the InChIKey of 3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The InChIKey is NTBFDNHNAJZHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3O4/c1-24-19-15(8-7-14(22)18(19)23)26(21(24)29)16-9-10-17(27)25(20(16)28)11-12-3-5-13(30-2)6-4-12/h3-8,16H,9-11H2,1-2H3.
What are the key properties of 3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione has a molecular weight of 476.30 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione is sourced from PubChem (CID 169121013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).