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

C28H41B2FN2O5 — CID 140814334

IUPAC5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole
SMILESCC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1ccc2c(c1)c(F)nn2C1CCCCO1
InChIInChI=1S/C28H41B2FN2O5/c1-10-20(29-35-25(2,3)26(4,5)36-29)23(30-37-27(6,7)28(8,9)38-30)18-14-15-21-19(17-18)24(31)32-33(21)22-13-11-12-16-34-22/h14-15,17,22H,10-13,16H2,1-9H3/b23-20-
InChIKeyQAIIRIHOCGHPRV-ATJXCDBQSA-N
MW526.27 g/mol
LogP6.30
Rot. Bonds5

About 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-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-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole (PubChem CID 140814334) has the molecular formula C28H41B2FN2O5 and a molecular weight of 526.27 g/mol. Its IUPAC name is 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-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-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole
PubChem CID140814334
Molecular FormulaC28H41B2FN2O5
Molecular Weight526.27 g/mol
Exact Mass526.32
IUPAC Name5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole
SMILESCC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1ccc2c(c1)c(F)nn2C1CCCCO1
InChIInChI=1S/C28H41B2FN2O5/c1-10-20(29-35-25(2,3)26(4,5)36-29)23(30-37-27(6,7)28(8,9)38-30)18-14-15-21-19(17-18)24(31)32-33(21)22-13-11-12-16-34-22/h14-15,17,22H,10-13,16H2,1-9H3/b23-20-
InChIKeyQAIIRIHOCGHPRV-ATJXCDBQSA-N
XLogP6.30
TPSA63.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.27
LogP ≤ 56.30
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)-1,2-bis(4,4,5,5-tetramethyl-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-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole (CID 140814334) is 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-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-tetramethyl-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-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole is CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1ccc2c(c1)c(F)nn2C1CCCCO1.
What is the InChIKey of 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole?
The InChIKey is QAIIRIHOCGHPRV-ATJXCDBQSA-N. The full InChI is InChI=1S/C28H41B2FN2O5/c1-10-20(29-35-25(2,3)26(4,5)36-29)23(30-37-27(6,7)28(8,9)38-30)18-14-15-21-19(17-18)24(31)32-33(21)22-13-11-12-16-34-22/h14-15,17,22H,10-13,16H2,1-9H3/b23-20-.
What are the key properties of 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-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-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole has a molecular weight of 526.27 g/mol, XLogP of 6.30, 5 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-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 140814334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).