5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene

C85H79B4N17O4 — CID 158782199

About 5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene

5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene (PubChem CID 158782199) has the molecular formula C85H79B4N17O4 and a molecular weight of 1448.95 g/mol. Its IUPAC name is 5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene.

Molecular Properties

• Compound Name: 5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
• PubChem CID: 158782199
• Molecular Formula: C85H79B4N17O4
• Molecular Weight: 1448.95 g/mol
• Exact Mass: 1448.71
• IUPAC Name: 5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
• SMILES: C[C@@H]1N(B2C=c3oc4ncccc4c3=CN2C)c2ccccc2N1c1ccccc1.C[C@@H]1N(B2C=c3oc4ncccc4c3=CN2C)c2ncccc2N1c1ccccc1.C[C@H]1N(C)c2ccccc2N1B1C=c2oc3ncccc3c2=CN1C.[2H]C([2H])([2H])N1c2ccccc2N(B2C=c3oc4ncccc4c3=CN2C)[C@H]1C
• InChI: InChI=1S/C24H21BN4O.C23H20BN5O.2C19H19BN4O/c1-17-28(18-9-4-3-5-10-18)21-12-6-7-13-22(21)29(17)25-15-23-20(16-27(25)2)19-11-8-14-26-24(19)30-23;1-16-28(17-8-4-3-5-9-17)20-11-7-12-25-22(20)29(16)24-14-21-19(15-27(24)2)18-10-6-13-26-23(18)30-21;2*1-13-23(3)16-8-4-5-9-17(16)24(13)20-11-18-15(12-22(20)2)14-7-6-10-21-19(14)25-18/h3-17H,1-2H3;3-16H,1-2H3;2*4-13H,1-3H3/t17-;16-;2*13-/m0000/s1/i;;3D3
• InChIKey: IRFKCNMRQIOGFB-MDSSSJHPSA-N
• XLogP: 9.28
• TPSA: 155.89 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.95
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene?

The IUPAC name of 5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene (CID 158782199) is 5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene.

What is the SMILES notation for 5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene?

The canonical SMILES for 5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene is C[C@@H]1N(B2C=c3oc4ncccc4c3=CN2C)c2ccccc2N1c1ccccc1.C[C@@H]1N(B2C=c3oc4ncccc4c3=CN2C)c2ncccc2N1c1ccccc1.C[C@H]1N(C)c2ccccc2N1B1C=c2oc3ncccc3c2=CN1C.[2H]C([2H])([2H])N1c2ccccc2N(B2C=c3oc4ncccc4c3=CN2C)[C@H]1C.

What is the InChIKey of 5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene?

The InChIKey is IRFKCNMRQIOGFB-MDSSSJHPSA-N. The full InChI is InChI=1S/C24H21BN4O.C23H20BN5O.2C19H19BN4O/c1-17-28(18-9-4-3-5-10-18)21-12-6-7-13-22(21)29(17)25-15-23-20(16-27(25)2)19-11-8-14-26-24(19)30-23;1-16-28(17-8-4-3-5-9-17)20-11-7-12-25-22(20)29(16)24-14-21-19(15-27(24)2)18-10-6-13-26-23(18)30-21;2*1-13-23(3)16-8-4-5-9-17(16)24(13)20-11-18-15(12-22(20)2)14-7-6-10-21-19(14)25-18/h3-17H,1-2H3;3-16H,1-2H3;2*4-13H,1-3H3/t17-;16-;2*13-/m0000/s1/i;;3D3;.

What are the key properties of 5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene?

5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene has a molecular weight of 1448.95 g/mol, XLogP of 9.28, 7 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene is sourced from PubChem (CID 158782199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).