(3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate

C23H21FN5O7+ — CID 176717704

IUPAC(3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate
SMILESCN1C[N+](=O)c2cccc(OOC(=O)NCc3ccc4c(c3F)C(=O)N(C3CCC(=O)NC3=O)C4)c21
InChIInChI=1S/C23H20FN5O7/c1-27-11-29(34)14-3-2-4-16(20(14)27)35-36-23(33)25-9-12-5-6-13-10-28(22(32)18(13)19(12)24)15-7-8-17(30)26-21(15)31/h2-6,15H,7-11H2,1H3,(H-,25,26,30,31,33)/p+1
InChIKeyYXGWHTDTFGCBJF-UHFFFAOYSA-O
MW498.45 g/mol
LogP1.62
Rot. Bonds5

About (3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate

(3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate (PubChem CID 176717704) has the molecular formula C23H21FN5O7+ and a molecular weight of 498.45 g/mol. Its IUPAC name is (3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate.

Molecular Properties

Compound Name(3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate
PubChem CID176717704
Molecular FormulaC23H21FN5O7+
Molecular Weight498.45 g/mol
Exact Mass498.14
IUPAC Name(3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate
SMILESCN1C[N+](=O)c2cccc(OOC(=O)NCc3ccc4c(c3F)C(=O)N(C3CCC(=O)NC3=O)C4)c21
InChIInChI=1S/C23H20FN5O7/c1-27-11-29(34)14-3-2-4-16(20(14)27)35-36-23(33)25-9-12-5-6-13-10-28(22(32)18(13)19(12)24)15-7-8-17(30)26-21(15)31/h2-6,15H,7-11H2,1H3,(H-,25,26,30,31,33)/p+1
InChIKeyYXGWHTDTFGCBJF-UHFFFAOYSA-O
XLogP1.62
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-[3-methyl-2-oxo-5-(trifluoromethyl)pyrazolidin-2-ium-1-yl]cyclobutyl] N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 176718055
2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindole-5-carboxylic acid
CID 167342511
tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate
CID 170177170
3-[4-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722494
2-(2,6-dioxopiperidin-3-yl)-N-[2-(4-fluorophenyl)propan-2-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 178002255
[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[3-(4-fluoro-2-methyl-3-pyridinyl)cyclobutyl]carbamate
CID 176718056
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[(2-methoxyphenyl)methyl]carbamate
CID 164584006
3-[4-[(3-azabicyclo[3.2.1]octan-8-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723290
3-[4-[[[3-(methoxymethyl)azetidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736092
3-[4-[[[3-(methoxymethyl)azetidin-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733317
3-[4-[[(2-amino-4,4,4-trifluorobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716609
[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-(3-indazol-1-ylcyclobutyl)carbamate
CID 176717897

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate?
The IUPAC name of (3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate (CID 176717704) is (3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate.
What is the SMILES notation for (3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate?
The canonical SMILES for (3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate is CN1C[N+](=O)c2cccc(OOC(=O)NCc3ccc4c(c3F)C(=O)N(C3CCC(=O)NC3=O)C4)c21.
What is the InChIKey of (3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate?
The InChIKey is YXGWHTDTFGCBJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20FN5O7/c1-27-11-29(34)14-3-2-4-16(20(14)27)35-36-23(33)25-9-12-5-6-13-10-28(22(32)18(13)19(12)24)15-7-8-17(30)26-21(15)31/h2-6,15H,7-11H2,1H3,(H-,25,26,30,31,33)/p+1.
What are the key properties of (3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate?
(3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate has a molecular weight of 498.45 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-oxo-2H-benzimidazol-1-ium-4-yl) N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamoperoxoate is sourced from PubChem (CID 176717704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).