2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one

C21H24FN3OSi — CID 168948088

IUPAC2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one
SMILESC[Si](C)(C)C#CCC(c1cnc2n1CCC2)N1Cc2c(F)cccc2C1=O
InChIInChI=1S/C21H24FN3OSi/c1-27(2,3)12-6-9-18(19-13-23-20-10-5-11-24(19)20)25-14-16-15(21(25)26)7-4-8-17(16)22/h4,7-8,13,18H,5,9-11,14H2,1-3H3
InChIKeyVBMWLMVEBJLNPC-UHFFFAOYSA-N
MW381.53 g/mol
LogP3.94
Rot. Bonds3

About 2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one

2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one (PubChem CID 168948088) has the molecular formula C21H24FN3OSi and a molecular weight of 381.53 g/mol. Its IUPAC name is 2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one
PubChem CID168948088
Molecular FormulaC21H24FN3OSi
Molecular Weight381.53 g/mol
Exact Mass381.17
IUPAC Name2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one
SMILESC[Si](C)(C)C#CCC(c1cnc2n1CCC2)N1Cc2c(F)cccc2C1=O
InChIInChI=1S/C21H24FN3OSi/c1-27(2,3)12-6-9-18(19-13-23-20-10-5-11-24(19)20)25-14-16-15(21(25)26)7-4-8-17(16)22/h4,7-8,13,18H,5,9-11,14H2,1-3H3
InChIKeyVBMWLMVEBJLNPC-UHFFFAOYSA-N
XLogP3.94
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
The IUPAC name of 2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one (CID 168948088) is 2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one is C[Si](C)(C)C#CCC(c1cnc2n1CCC2)N1Cc2c(F)cccc2C1=O.
What is the InChIKey of 2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
The InChIKey is VBMWLMVEBJLNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OSi/c1-27(2,3)12-6-9-18(19-13-23-20-10-5-11-24(19)20)25-14-16-15(21(25)26)7-4-8-17(16)22/h4,7-8,13,18H,5,9-11,14H2,1-3H3.
What are the key properties of 2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one has a molecular weight of 381.53 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 168948088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).