1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

C22H25BFNO3 — CID 90283733

IUPAC1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCC1(C)OB(c2ccc(CC(=O)N3Cc4ccccc4C3)c(F)c2)OC1(C)C
InChIInChI=1S/C22H25BFNO3/c1-21(2)22(3,4)28-23(27-21)18-10-9-15(19(24)12-18)11-20(26)25-13-16-7-5-6-8-17(16)14-25/h5-10,12H,11,13-14H2,1-4H3
InChIKeyIPQSBMUDQPZNJM-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.21
Rot. Bonds3

About 1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (PubChem CID 90283733) has the molecular formula C22H25BFNO3 and a molecular weight of 381.26 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
PubChem CID90283733
Molecular FormulaC22H25BFNO3
Molecular Weight381.26 g/mol
Exact Mass381.19
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCC1(C)OB(c2ccc(CC(=O)N3Cc4ccccc4C3)c(F)c2)OC1(C)C
InChIInChI=1S/C22H25BFNO3/c1-21(2)22(3,4)28-23(27-21)18-10-9-15(19(24)12-18)11-20(26)25-13-16-7-5-6-8-17(16)14-25/h5-10,12H,11,13-14H2,1-4H3
InChIKeyIPQSBMUDQPZNJM-UHFFFAOYSA-N
XLogP3.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (CID 90283733) is 1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is CC1(C)OB(c2ccc(CC(=O)N3Cc4ccccc4C3)c(F)c2)OC1(C)C.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The InChIKey is IPQSBMUDQPZNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BFNO3/c1-21(2)22(3,4)28-23(27-21)18-10-9-15(19(24)12-18)11-20(26)25-13-16-7-5-6-8-17(16)14-25/h5-10,12H,11,13-14H2,1-4H3.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone has a molecular weight of 381.26 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is sourced from PubChem (CID 90283733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).