5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole

C36H57B2FN2O5 — CID 154620217

IUPAC5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole
SMILESCC/C(B1OC(CC)(CC)C(CC)(CC)O1)=C(/B1OC(CC)(CC)C(CC)(CC)O1)c1ccc2c(c1)c(F)nn2C1CCCCO1
InChIInChI=1S/C36H57B2FN2O5/c1-10-28(37-43-33(11-2,12-3)34(13-4,14-5)44-37)31(38-45-35(15-6,16-7)36(17-8,18-9)46-38)26-22-23-29-27(25-26)32(39)40-41(29)30-21-19-20-24-42-30/h22-23,25,30H,10-21,24H2,1-9H3/b31-28-
InChIKeySATSCJTUGFHRTK-PNOGMODKSA-N
MW638.48 g/mol
LogP9.42
Rot. Bonds13

About 5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole

5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole (PubChem CID 154620217) has the molecular formula C36H57B2FN2O5 and a molecular weight of 638.48 g/mol. Its IUPAC name is 5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole
PubChem CID154620217
Molecular FormulaC36H57B2FN2O5
Molecular Weight638.48 g/mol
Exact Mass638.44
IUPAC Name5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole
SMILESCC/C(B1OC(CC)(CC)C(CC)(CC)O1)=C(/B1OC(CC)(CC)C(CC)(CC)O1)c1ccc2c(c1)c(F)nn2C1CCCCO1
InChIInChI=1S/C36H57B2FN2O5/c1-10-28(37-43-33(11-2,12-3)34(13-4,14-5)44-37)31(38-45-35(15-6,16-7)36(17-8,18-9)46-38)26-22-23-29-27(25-26)32(39)40-41(29)30-21-19-20-24-42-30/h22-23,25,30H,10-21,24H2,1-9H3/b31-28-
InChIKeySATSCJTUGFHRTK-PNOGMODKSA-N
XLogP9.42
TPSA63.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.48
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;5-but-1-ynyl-1-(oxan-2-yl)indazole
CID 161372145
(6-chloropyridazin-3-yl)-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]methanone
CID 167294821
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate
CID 158163994
tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
CID 175122134
3,5-dimethyl-1-(oxan-2-yl)indazole
CID 144555145
(E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid
CID 175137106
5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane
CID 157326177
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate
CID 175353524
5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 160781012
[2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]-3,3-dimethylbutyl] carbamate
CID 172851590
3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
CID 124673269

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole?
The IUPAC name of 5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole (CID 154620217) is 5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole is CC/C(B1OC(CC)(CC)C(CC)(CC)O1)=C(/B1OC(CC)(CC)C(CC)(CC)O1)c1ccc2c(c1)c(F)nn2C1CCCCO1.
What is the InChIKey of 5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole?
The InChIKey is SATSCJTUGFHRTK-PNOGMODKSA-N. The full InChI is InChI=1S/C36H57B2FN2O5/c1-10-28(37-43-33(11-2,12-3)34(13-4,14-5)44-37)31(38-45-35(15-6,16-7)36(17-8,18-9)46-38)26-22-23-29-27(25-26)32(39)40-41(29)30-21-19-20-24-42-30/h22-23,25,30H,10-21,24H2,1-9H3/b31-28-.
What are the key properties of 5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole?
5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole has a molecular weight of 638.48 g/mol, XLogP of 9.42, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 154620217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).