8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole

C17H21BN2O3 — CID 144540920

IUPAC8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole
SMILESCC1(C)OB(c2ccc3c(c2)OCCc2[nH]cnc2-3)OC1(C)C
InChIInChI=1S/C17H21BN2O3/c1-16(2)17(3,4)23-18(22-16)11-5-6-12-14(9-11)21-8-7-13-15(12)20-10-19-13/h5-6,9-10H,7-8H2,1-4H3,(H,19,20)
InChIKeyMYKZBHWEFVTJBE-UHFFFAOYSA-N
MW312.18 g/mol
LogP2.31
Rot. Bonds1

About 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole

8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole (PubChem CID 144540920) has the molecular formula C17H21BN2O3 and a molecular weight of 312.18 g/mol. Its IUPAC name is 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole.

Molecular Properties

Compound Name8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole
PubChem CID144540920
Molecular FormulaC17H21BN2O3
Molecular Weight312.18 g/mol
Exact Mass312.16
IUPAC Name8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole
SMILESCC1(C)OB(c2ccc3c(c2)OCCc2[nH]cnc2-3)OC1(C)C
InChIInChI=1S/C17H21BN2O3/c1-16(2)17(3,4)23-18(22-16)11-5-6-12-14(9-11)21-8-7-13-15(12)20-10-19-13/h5-6,9-10H,7-8H2,1-4H3,(H,19,20)
InChIKeyMYKZBHWEFVTJBE-UHFFFAOYSA-N
XLogP2.31
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane
CID 71528395
2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 157382639
2-(4,4-difluoro-2,3-dihydrochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162341356
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate
CID 90299087
CID 163431585
CID 163431585
N,N-dimethyl-4-[2-[9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-diazonin-4-yl]ethynyl]aniline;ethane
CID 142309000
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806
4,4,5,5-tetramethyl-2-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58793126
2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168802834
4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
CID 166092819
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753

Frequently Asked Questions

What is the IUPAC name of 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole?
The IUPAC name of 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole (CID 144540920) is 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole.
What is the SMILES notation for 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole?
The canonical SMILES for 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole is CC1(C)OB(c2ccc3c(c2)OCCc2[nH]cnc2-3)OC1(C)C.
What is the InChIKey of 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole?
The InChIKey is MYKZBHWEFVTJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O3/c1-16(2)17(3,4)23-18(22-16)11-5-6-12-14(9-11)21-8-7-13-15(12)20-10-19-13/h5-6,9-10H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole?
8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole has a molecular weight of 312.18 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole is sourced from PubChem (CID 144540920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).