6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one

C27H31BrF3NOSi — CID 168948143

IUPAC6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one
SMILESCC(C)[Si](C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Br)cc2C1=O)(C(C)C)C(C)C
InChIInChI=1S/C27H31BrF3NOSi/c1-16(2)34(17(3)4,18(5)6)11-7-8-26(22-14-20(29)9-10-24(22)30)32-15-23-21(27(32)33)12-19(28)13-25(23)31/h9-10,12-14,16-18,26H,8,15H2,1-6H3
InChIKeyKNFWNQFOAKMJKN-UHFFFAOYSA-N
MW550.54 g/mol
LogP8.18
Rot. Bonds6

About 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one

6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one (PubChem CID 168948143) has the molecular formula C27H31BrF3NOSi and a molecular weight of 550.54 g/mol. Its IUPAC name is 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one
PubChem CID168948143
Molecular FormulaC27H31BrF3NOSi
Molecular Weight550.54 g/mol
Exact Mass549.13
IUPAC Name6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one
SMILESCC(C)[Si](C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Br)cc2C1=O)(C(C)C)C(C)C
InChIInChI=1S/C27H31BrF3NOSi/c1-16(2)34(17(3)4,18(5)6)11-7-8-26(22-14-20(29)9-10-24(22)30)32-15-23-21(27(32)33)12-19(28)13-25(23)31/h9-10,12-14,16-18,26H,8,15H2,1-6H3
InChIKeyKNFWNQFOAKMJKN-UHFFFAOYSA-N
XLogP8.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 23158169
5-bromo-2-cyclopropyl-2,3-dihydro-1H-isoindol-1-one
CID 23158197
6-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 46942008
6-Bromo-2-cyclopropylisoindolin-1-one
CID 52988041
5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one
CID 155368728
5-bromo-2-(diphenylmethyl)-1H-isoindole-1,3(2H)-dione
CID 1219524
2-Benzyl-5-bromoisoindoline-1,3-dione
CID 2259945
5-Bromo-2-(1-methylethyl)-1H-isoindole-1,3(2H)-dione
CID 4102537
5-Bromo-2-isopropylisoindolin-1-one
CID 11708634
2-[3-(3-Bromophenyl)prop-2-ynyl]isoindole-1,3-dione
CID 135008617
N-(5-Bromo-2-fluorobenzyl)phthalimide
CID 2773366
2-[3-(4-Bromo-2,5-difluorophenyl)cyclopentyl]-1H-isoindole-1,3(2H)-dione
CID 14770834

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
The IUPAC name of 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one (CID 168948143) is 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one is CC(C)[Si](C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Br)cc2C1=O)(C(C)C)C(C)C.
What is the InChIKey of 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
The InChIKey is KNFWNQFOAKMJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrF3NOSi/c1-16(2)34(17(3)4,18(5)6)11-7-8-26(22-14-20(29)9-10-24(22)30)32-15-23-21(27(32)33)12-19(28)13-25(23)31/h9-10,12-14,16-18,26H,8,15H2,1-6H3.
What are the key properties of 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one has a molecular weight of 550.54 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 168948143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).