1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one

C28H36N2O4 — CID 85148201

About 1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one

1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 85148201) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 85148201
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: 1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one
• SMILES: CC(C)=CCCC(C)=CCCC(C)CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21
• InChI: InChI=1S/C28H36N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-13,16-17,20,29,31-33H,5-6,9,11,14-15H2,1-4H3
• InChIKey: YQVIDBJHBVRTCT-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 93.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one?

The IUPAC name of 1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one (CID 85148201) is 1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one?

The canonical SMILES for 1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one is CC(C)=CCCC(C)=CCCC(C)CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21.

What is the InChIKey of 1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one?

The InChIKey is YQVIDBJHBVRTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-13,16-17,20,29,31-33H,5-6,9,11,14-15H2,1-4H3.

What are the key properties of 1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one?

1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 464.61 g/mol, XLogP of 7.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-6,10-dienyl)-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 85148201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).