3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C18H21FN4O3 — CID 169121079

IUPAC3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc([C@H]3CCNC[C@@H]3F)c21
InChIInChI=1S/C18H21FN4O3/c1-22-16-11(10-7-8-20-9-12(10)19)3-2-4-13(16)23(18(22)26)14-5-6-15(24)21-17(14)25/h2-4,10,12,14,20H,5-9H2,1H3,(H,21,24,25)/t10-,12+,14?/m1/s1
InChIKeyYLXMFZNIZSIQDV-RBOJZIDYSA-N
MW360.39 g/mol
LogP0.73
Rot. Bonds2

About 3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 169121079) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID169121079
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc([C@H]3CCNC[C@@H]3F)c21
InChIInChI=1S/C18H21FN4O3/c1-22-16-11(10-7-8-20-9-12(10)19)3-2-4-13(16)23(18(22)26)14-5-6-15(24)21-17(14)25/h2-4,10,12,14,20H,5-9H2,1H3,(H,21,24,25)/t10-,12+,14?/m1/s1
InChIKeyYLXMFZNIZSIQDV-RBOJZIDYSA-N
XLogP0.73
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Related Compounds

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-[3-methyl-2-oxo-4-(piperidin-4-ylmethyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599691
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
ethane;3-(4-fluoro-3-methyl-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170952758
3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120222
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
3-[3-methyl-2-oxo-4-(1-propylpiperidin-4-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 175084296
3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567593
3-[4-(4-aminopiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156823555
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461
3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 175814867
3-(4-chloro-3-methyl-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl)piperidine-2,6-dione;methylphosphane;propane
CID 166549570

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 169121079) is 3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc([C@H]3CCNC[C@@H]3F)c21.
What is the InChIKey of 3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is YLXMFZNIZSIQDV-RBOJZIDYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-22-16-11(10-7-8-20-9-12(10)19)3-2-4-13(16)23(18(22)26)14-5-6-15(24)21-17(14)25/h2-4,10,12,14,20H,5-9H2,1H3,(H,21,24,25)/t10-,12+,14?/m1/s1.
What are the key properties of 3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 360.39 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 169121079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).