tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H27FN4O5 — CID 167471187

IUPACtert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(F)c21
InChIInChI=1S/C23H27FN4O5/c1-23(2,3)33-22(32)27-11-9-13(10-12-27)14-5-6-15-19(18(14)24)26(4)21(31)28(15)16-7-8-17(29)25-20(16)30/h5-6,9,16H,7-8,10-12H2,1-4H3,(H,25,29,30)
InChIKeyUXYDYYCHSPSVBO-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167471187) has the molecular formula C23H27FN4O5 and a molecular weight of 458.49 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID167471187
Molecular FormulaC23H27FN4O5
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Nametert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(F)c21
InChIInChI=1S/C23H27FN4O5/c1-23(2,3)33-22(32)27-11-9-13(10-12-27)14-5-6-15-19(18(14)24)26(4)21(31)28(15)16-7-8-17(29)25-20(16)30/h5-6,9,16H,7-8,10-12H2,1-4H3,(H,25,29,30)
InChIKeyUXYDYYCHSPSVBO-UHFFFAOYSA-N
XLogP2.48
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate
CID 171588131
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167470539
benzyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176705522
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156508255
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
CID 164567017
tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate
CID 169120910
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162726023
tert-butyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 170408492
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164567394
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidine-1-carboxylate
CID 146599088
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate
CID 156861046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 167471187) is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(F)c21.
What is the InChIKey of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UXYDYYCHSPSVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5/c1-23(2,3)33-22(32)27-11-9-13(10-12-27)14-5-6-15-19(18(14)24)26(4)21(31)28(15)16-7-8-17(29)25-20(16)30/h5-6,9,16H,7-8,10-12H2,1-4H3,(H,25,29,30).
What are the key properties of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167471187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).