[4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane

C27H33BrF3NSi — CID 175911914

IUPAC[4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#CCC(c1cc(F)ccc1F)N1Cc2cc(Br)cc(F)c2C1)(C(C)C)C(C)C
InChIInChI=1S/C27H33BrF3NSi/c1-17(2)33(18(3)4,19(5)6)11-7-8-27(23-14-22(29)9-10-25(23)30)32-15-20-12-21(28)13-26(31)24(20)16-32/h9-10,12-14,17-19,27H,8,15-16H2,1-6H3
InChIKeyQZURESMFVPSYCZ-UHFFFAOYSA-N
MW536.55 g/mol
LogP8.53
Rot. Bonds6

About [4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane

[4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane (PubChem CID 175911914) has the molecular formula C27H33BrF3NSi and a molecular weight of 536.55 g/mol. Its IUPAC name is [4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane
PubChem CID175911914
Molecular FormulaC27H33BrF3NSi
Molecular Weight536.55 g/mol
Exact Mass535.15
IUPAC Name[4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#CCC(c1cc(F)ccc1F)N1Cc2cc(Br)cc(F)c2C1)(C(C)C)C(C)C
InChIInChI=1S/C27H33BrF3NSi/c1-17(2)33(18(3)4,19(5)6)11-7-8-27(23-14-22(29)9-10-25(23)30)32-15-20-12-21(28)13-26(31)24(20)16-32/h9-10,12-14,17-19,27H,8,15-16H2,1-6H3
InChIKeyQZURESMFVPSYCZ-UHFFFAOYSA-N
XLogP8.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 58.53
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

(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole
CID 146271510
2-Benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole
CID 146447982
(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 147208898
(1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 147436442
(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 148401789
(1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 149063345
2-[3-(4-Bromo-2,5-difluorophenyl)cyclopentyl]-1,3-dihydroisoindole
CID 150467863
4-Bromo-2-[3-(3-fluorophenyl)propyl]-1,3-dihydroisoindole
CID 150527548
2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole
CID 156654019
6-Bromo-1-methyl-2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole
CID 157792106
(1S,3R)-1-(3-bromo-2,6-difluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 161782660
6-Bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174050557

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane?
The IUPAC name of [4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane (CID 175911914) is [4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane.
What is the SMILES notation for [4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane?
The canonical SMILES for [4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane is CC(C)[Si](C#CCC(c1cc(F)ccc1F)N1Cc2cc(Br)cc(F)c2C1)(C(C)C)C(C)C.
What is the InChIKey of [4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane?
The InChIKey is QZURESMFVPSYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrF3NSi/c1-17(2)33(18(3)4,19(5)6)11-7-8-27(23-14-22(29)9-10-25(23)30)32-15-20-12-21(28)13-26(31)24(20)16-32/h9-10,12-14,17-19,27H,8,15-16H2,1-6H3.
What are the key properties of [4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane?
[4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane has a molecular weight of 536.55 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromo-4-fluoro-1,3-dihydroisoindol-2-yl)-4-(2,5-difluorophenyl)but-1-ynyl]-tri(propan-2-yl)silane is sourced from PubChem (CID 175911914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).