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

C89H80B4N18O4 — CID 161358125

About 5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-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-methyl-4-[(2S)-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;5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-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 161358125) has the molecular formula C89H80B4N18O4 and a molecular weight of 1512.01 g/mol. Its IUPAC name is 5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-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-methyl-4-[(2S)-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;5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-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: 161358125
• Molecular Formula: C89H80B4N18O4
• Molecular Weight: 1512.01 g/mol
• Exact Mass: 1511.72
• IUPAC Name: 5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-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: CB1C=c2oc3ncccc3c2=CN1N1c2ccccc2N(c2ccccc2)[C@@H]1C.CB1C=c2oc3ncccc3c2=CN1N1c2cccnc2N(c2ccccc2)[C@@H]1C.CB1C=c2oc3ncccc3c2=CN1N1c2ncccc2N(c2ccccc2)[C@@H]1C.[2H]C([2H])([2H])N1c2ccccc2N(N2C=c3c(oc4ncccc34)=CB2C)[C@H]1C
• InChI: InChI=1S/C24H21BN4O.2C23H20BN5O.C19H19BN4O/c1-17-28(18-9-4-3-5-10-18)21-12-6-7-13-22(21)29(17)27-16-20-19-11-8-14-26-24(19)30-23(20)15-25(27)2;1-16-28(17-8-4-3-5-9-17)22-20(11-7-12-25-22)29(16)27-15-19-18-10-6-13-26-23(18)30-21(19)14-24(27)2;1-16-28(17-8-4-3-5-9-17)20-11-7-12-25-22(20)29(16)27-15-19-18-10-6-13-26-23(18)30-21(19)14-24(27)2;1-13-22(3)16-8-4-5-9-17(16)24(13)23-12-15-14-7-6-10-21-19(14)25-18(15)11-20(23)2/h3-17H,1-2H3;2*3-16H,1-2H3;4-13H,1-3H3/t17-;2*16-;13-/m0000/s1/i;;;3D3
• InChIKey: VOUSMYXKHKZVSU-QSELVWEYSA-N
• XLogP: 12.05
• TPSA: 168.78 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.01
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-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-methyl-4-[(2S)-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;5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-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 161358125) is 5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-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-methyl-4-[(2S)-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;5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-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-methyl-4-[(2S)-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;5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-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 CB1C=c2oc3ncccc3c2=CN1N1c2ccccc2N(c2ccccc2)[C@@H]1C.CB1C=c2oc3ncccc3c2=CN1N1c2cccnc2N(c2ccccc2)[C@@H]1C.CB1C=c2oc3ncccc3c2=CN1N1c2ncccc2N(c2ccccc2)[C@@H]1C.[2H]C([2H])([2H])N1c2ccccc2N(N2C=c3c(oc4ncccc34)=CB2C)[C@H]1C.

What is the InChIKey of 5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-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 VOUSMYXKHKZVSU-QSELVWEYSA-N. The full InChI is InChI=1S/C24H21BN4O.2C23H20BN5O.C19H19BN4O/c1-17-28(18-9-4-3-5-10-18)21-12-6-7-13-22(21)29(17)27-16-20-19-11-8-14-26-24(19)30-23(20)15-25(27)2;1-16-28(17-8-4-3-5-9-17)22-20(11-7-12-25-22)29(16)27-15-19-18-10-6-13-26-23(18)30-21(19)14-24(27)2;1-16-28(17-8-4-3-5-9-17)20-11-7-12-25-22(20)29(16)27-15-19-18-10-6-13-26-23(18)30-21(19)14-24(27)2;1-13-22(3)16-8-4-5-9-17(16)24(13)23-12-15-14-7-6-10-21-19(14)25-18(15)11-20(23)2/h3-17H,1-2H3;2*3-16H,1-2H3;4-13H,1-3H3/t17-;2*16-;13-/m0000/s1/i;;;3D3.

What are the key properties of 5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-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-methyl-4-[(2S)-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;5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-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 1512.01 g/mol, XLogP of 12.05, 8 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-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;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-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 161358125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).