5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole

C30H43B2FN2O5 — CID 140814340

IUPAC5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole
SMILESCC1(C)OB(/C(=C(\B2OC(C)(C)C(C)(C)O2)C2CCC2)c2ccc3c(c2)c(F)nn3C2CCCCO2)OC1(C)C
InChIInChI=1S/C30H43B2FN2O5/c1-27(2)28(3,4)38-31(37-27)24(19-12-11-13-19)25(32-39-29(5,6)30(7,8)40-32)20-15-16-22-21(18-20)26(33)34-35(22)23-14-9-10-17-36-23/h15-16,18-19,23H,9-14,17H2,1-8H3/b25-24-
InChIKeySDUPELOAXNUTJY-IZHYLOQSSA-N
MW552.31 g/mol
LogP6.69
Rot. Bonds5

About 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole

5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole (PubChem CID 140814340) has the molecular formula C30H43B2FN2O5 and a molecular weight of 552.31 g/mol. Its IUPAC name is 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole
PubChem CID140814340
Molecular FormulaC30H43B2FN2O5
Molecular Weight552.31 g/mol
Exact Mass552.33
IUPAC Name5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole
SMILESCC1(C)OB(/C(=C(\B2OC(C)(C)C(C)(C)O2)C2CCC2)c2ccc3c(c2)c(F)nn3C2CCCCO2)OC1(C)C
InChIInChI=1S/C30H43B2FN2O5/c1-27(2)28(3,4)38-31(37-27)24(19-12-11-13-19)25(32-39-29(5,6)30(7,8)40-32)20-15-16-22-21(18-20)26(33)34-35(22)23-14-9-10-17-36-23/h15-16,18-19,23H,9-14,17H2,1-8H3/b25-24-
InChIKeySDUPELOAXNUTJY-IZHYLOQSSA-N
XLogP6.69
TPSA63.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.31
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole?
The IUPAC name of 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole (CID 140814340) is 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole is CC1(C)OB(/C(=C(\B2OC(C)(C)C(C)(C)O2)C2CCC2)c2ccc3c(c2)c(F)nn3C2CCCCO2)OC1(C)C.
What is the InChIKey of 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole?
The InChIKey is SDUPELOAXNUTJY-IZHYLOQSSA-N. The full InChI is InChI=1S/C30H43B2FN2O5/c1-27(2)28(3,4)38-31(37-27)24(19-12-11-13-19)25(32-39-29(5,6)30(7,8)40-32)20-15-16-22-21(18-20)26(33)34-35(22)23-14-9-10-17-36-23/h15-16,18-19,23H,9-14,17H2,1-8H3/b25-24-.
What are the key properties of 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole?
5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole has a molecular weight of 552.31 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 140814340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).