3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C23H27FN4O5 — CID 170082733

IUPAC3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCOc1ccc2c(c1C#CCO[C@@H]1CCN(C)C[C@@H]1F)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C23H27FN4O5/c1-26-11-10-19(15(24)13-26)33-12-4-5-14-18(32-3)8-6-16-21(14)27(2)23(31)28(16)17-7-9-20(29)25-22(17)30/h6,8,15,17,19H,7,9-13H2,1-3H3,(H,25,29,30)/t15-,17?,19+/m0/s1
InChIKeyGGWVHZPOYASDBI-APROBQCTSA-N
MW458.49 g/mol
LogP0.74
Rot. Bonds4

About 3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170082733) has the molecular formula C23H27FN4O5 and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID170082733
Molecular FormulaC23H27FN4O5
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCOc1ccc2c(c1C#CCO[C@@H]1CCN(C)C[C@@H]1F)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C23H27FN4O5/c1-26-11-10-19(15(24)13-26)33-12-4-5-14-18(32-3)8-6-16-21(14)27(2)23(31)28(16)17-7-9-20(29)25-22(17)30/h6,8,15,17,19H,7,9-13H2,1-3H3,(H,25,29,30)/t15-,17?,19+/m0/s1
InChIKeyGGWVHZPOYASDBI-APROBQCTSA-N
XLogP0.74
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal
CID 156860952
3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120703
3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175086997
3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 164567656
tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate
CID 146598368
3-(7-methoxy-3-methyl-2-oxo-4-propan-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567760
3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120496
3-[4-(4-aminopiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156823555
tert-butyl (3R)-3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]pyrrolidine-1-carboxylate
CID 138728350
3-[4-(3-bromoprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176695597
3-[4-[3-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 168931828
3-(4-ethyl-3,5-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 176933360

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170082733) is 3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is COc1ccc2c(c1C#CCO[C@@H]1CCN(C)C[C@@H]1F)n(C)c(=O)n2C1CCC(=O)NC1=O.
What is the InChIKey of 3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is GGWVHZPOYASDBI-APROBQCTSA-N. The full InChI is InChI=1S/C23H27FN4O5/c1-26-11-10-19(15(24)13-26)33-12-4-5-14-18(32-3)8-6-16-21(14)27(2)23(31)28(16)17-7-9-20(29)25-22(17)30/h6,8,15,17,19H,7,9-13H2,1-3H3,(H,25,29,30)/t15-,17?,19+/m0/s1.
What are the key properties of 3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 458.49 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170082733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).