9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C67H60BBrN10O7 — CID 157117866

About 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 157117866) has the molecular formula C67H60BBrN10O7 and a molecular weight of 1208.00 g/mol. Its IUPAC name is 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 157117866
• Molecular Formula: C67H60BBrN10O7
• Molecular Weight: 1208.00 g/mol
• Exact Mass: 1206.39
• IUPAC Name: 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: Brc1ccccn1.C.Nc1cccc2c1NCCNC2=O.O=C1NCCn2c(-c3ccc(-c4ccccn4)cc3)nc3cccc1c32.O=Cc1ccc(-c2ccccn2)cc1.O=Cc1ccc(-c2ccccn2)cc1.O=Cc1ccc(B(O)O)cc1
• InChI: InChI=1S/C21H16N4O.2C12H9NO.C9H11N3O.C7H7BO3.C5H4BrN.CH4/c26-21-16-4-3-6-18-19(16)25(13-12-23-21)20(24-18)15-9-7-14(8-10-15)17-5-1-2-11-22-17;2*14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12;10-7-3-1-2-6-8(7)11-4-5-12-9(6)13;9-5-6-1-3-7(4-2-6)8(10)11;6-5-3-1-2-4-7-5;/h1-11H,12-13H2,(H,23,26);2*1-9H;1-3,11H,4-5,10H2,(H,12,13);1-5,10-11H;1-4H;1H4
• InChIKey: AHPPUNLRJWHYMD-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 257.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1208.00
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 157117866) is 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

What is the SMILES notation for 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is Brc1ccccn1.C.Nc1cccc2c1NCCNC2=O.O=C1NCCn2c(-c3ccc(-c4ccccn4)cc3)nc3cccc1c32.O=Cc1ccc(-c2ccccn2)cc1.O=Cc1ccc(-c2ccccn2)cc1.O=Cc1ccc(B(O)O)cc1.

What is the InChIKey of 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is AHPPUNLRJWHYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O.2C12H9NO.C9H11N3O.C7H7BO3.C5H4BrN.CH4/c26-21-16-4-3-6-18-19(16)25(13-12-23-21)20(24-18)15-9-7-14(8-10-15)17-5-1-2-11-22-17;2*14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12;10-7-3-1-2-6-8(7)11-4-5-12-9(6)13;9-5-6-1-3-7(4-2-6)8(10)11;6-5-3-1-2-4-7-5;/h1-11H,12-13H2,(H,23,26);2*1-9H;1-3,11H,4-5,10H2,(H,12,13);1-5,10-11H;1-4H;1H4.

What are the key properties of 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1208.00 g/mol, XLogP of 10.71, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;2-bromopyridine;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-2-ylbenzaldehyde);2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 157117866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).