3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one

C30H38N2O3 — CID 91123674

About 3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one

3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 91123674) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 91123674
• Molecular Formula: C30H38N2O3
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.29
• IUPAC Name: 3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one
• SMILES: COc1cccc2c1Nc1c(C)cc(O)cc1N(CC=C(C)CCC=C(C)CCC=C(C)C)C2=O
• InChI: InChI=1S/C30H38N2O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)16-17-32-26-19-24(33)18-23(5)28(26)31-29-25(30(32)34)14-9-15-27(29)35-6/h9-10,12,14-16,18-19,31,33H,7-8,11,13,17H2,1-6H3
• InChIKey: LOLCFRMJZYTUIV-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one?

The IUPAC name of 3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one (CID 91123674) is 3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one?

The canonical SMILES for 3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one is COc1cccc2c1Nc1c(C)cc(O)cc1N(CC=C(C)CCC=C(C)CCC=C(C)C)C2=O.

What is the InChIKey of 3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one?

The InChIKey is LOLCFRMJZYTUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)16-17-32-26-19-24(33)18-23(5)28(26)31-29-25(30(32)34)14-9-15-27(29)35-6/h9-10,12,14-16,18-19,31,33H,7-8,11,13,17H2,1-6H3.

What are the key properties of 3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one?

3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 474.65 g/mol, XLogP of 7.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 91123674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).