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

C21H23FN4O4 — CID 169120703

IUPAC3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCO[C@H]3CCNC[C@H]3F)c21
InChIInChI=1S/C21H23FN4O4/c1-25-19-13(5-3-11-30-17-9-10-23-12-14(17)22)4-2-6-15(19)26(21(25)29)16-7-8-18(27)24-20(16)28/h2,4,6,14,16-17,23H,7-12H2,1H3,(H,24,27,28)/t14-,16?,17+/m1/s1
InChIKeyWXBWQNQEOVBAGF-AQYZNVCMSA-N
MW414.44 g/mol
LogP0.39
Rot. Bonds3

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

3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 169120703) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID169120703
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCO[C@H]3CCNC[C@H]3F)c21
InChIInChI=1S/C21H23FN4O4/c1-25-19-13(5-3-11-30-17-9-10-23-12-14(17)22)4-2-6-15(19)26(21(25)29)16-7-8-18(27)24-20(16)28/h2,4,6,14,16-17,23H,7-12H2,1H3,(H,24,27,28)/t14-,16?,17+/m1/s1
InChIKeyWXBWQNQEOVBAGF-AQYZNVCMSA-N
XLogP0.39
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-bromoprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176695597
3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169121079
3-[4-(10-hydroxydec-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 171835960
4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine
CID 178055558
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-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170085058
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
[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate
CID 138695812
3-[3-methyl-4-[3-[(3R)-pyrrolidin-3-yl]oxyprop-1-ynyl]indazol-1-yl]piperidine-2,6-dione
CID 164596399
1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-4-(3-piperidin-4-yloxyprop-1-ynyl)benzimidazol-2-one
CID 164567754
tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate
CID 166118450
3-[3-methyl-2-oxo-4-(piperidin-4-ylmethyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599691

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 169120703) is 3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCO[C@H]3CCNC[C@H]3F)c21.
What is the InChIKey of 3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is WXBWQNQEOVBAGF-AQYZNVCMSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-25-19-13(5-3-11-30-17-9-10-23-12-14(17)22)4-2-6-15(19)26(21(25)29)16-7-8-18(27)24-20(16)28/h2,4,6,14,16-17,23H,7-12H2,1H3,(H,24,27,28)/t14-,16?,17+/m1/s1.
What are the key properties of 3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 414.44 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 169120703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).