methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid

C24H31B2N3O3 — CID 123781746

IUPACmethyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid
SMILESCB(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1
InChIInChI=1S/C24H31B2N3O3/c1-23(2)24(3,4)32-26(31-23)16-8-10-18-14(12-16)7-11-19-20(18)28-22(27-19)21-15-6-9-17(13-15)29(21)25(5)30/h7-8,10-12,15,17,21,30H,6,9,13H2,1-5H3,(H,27,28)/t15-,17+,21-/m0/s1
InChIKeyXKMSHJWCGBRBRP-XPIZARPCSA-N
MW431.15 g/mol
LogP3.65
Rot. Bonds3

About methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid

methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid (PubChem CID 123781746) has the molecular formula C24H31B2N3O3 and a molecular weight of 431.15 g/mol. Its IUPAC name is methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid
PubChem CID123781746
Molecular FormulaC24H31B2N3O3
Molecular Weight431.15 g/mol
Exact Mass431.26
IUPAC Namemethyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid
SMILESCB(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1
InChIInChI=1S/C24H31B2N3O3/c1-23(2)24(3,4)32-26(31-23)16-8-10-18-14(12-16)7-11-19-20(18)28-22(27-19)21-15-6-9-17(13-15)29(21)25(5)30/h7-8,10-12,15,17,21,30H,6,9,13H2,1-5H3,(H,27,28)/t15-,17+,21-/m0/s1
InChIKeyXKMSHJWCGBRBRP-XPIZARPCSA-N
XLogP3.65
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.15
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid?
The IUPAC name of methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid (CID 123781746) is methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid.
What is the SMILES notation for methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid?
The canonical SMILES for methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid is CB(O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.
What is the InChIKey of methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid?
The InChIKey is XKMSHJWCGBRBRP-XPIZARPCSA-N. The full InChI is InChI=1S/C24H31B2N3O3/c1-23(2)24(3,4)32-26(31-23)16-8-10-18-14(12-16)7-11-19-20(18)28-22(27-19)21-15-6-9-17(13-15)29(21)25(5)30/h7-8,10-12,15,17,21,30H,6,9,13H2,1-5H3,(H,27,28)/t15-,17+,21-/m0/s1.
What are the key properties of methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid?
methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid has a molecular weight of 431.15 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1R,3S,4S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]borinic acid is sourced from PubChem (CID 123781746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).