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

C30H38N2O4 — CID 10345475

IUPAC1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(O)c2c(c1)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(OC)c1N2
InChIInChI=1S/C30H38N2O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)16-17-32-25-18-23(35-5)19-26(33)29(25)31-28-24(30(32)34)14-9-15-27(28)36-6/h9-10,12,14-16,18-19,31,33H,7-8,11,13,17H2,1-6H3/b21-12+,22-16+
InChIKeySETKLTPDDSFXLV-PMPJFHHKSA-N
MW490.64 g/mol
LogP7.53
Rot. Bonds10

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

1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 10345475) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is 1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID10345475
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(O)c2c(c1)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(OC)c1N2
InChIInChI=1S/C30H38N2O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)16-17-32-25-18-23(35-5)19-26(33)29(25)31-28-24(30(32)34)14-9-15-27(28)36-6/h9-10,12,14-16,18-19,31,33H,7-8,11,13,17H2,1-6H3/b21-12+,22-16+
InChIKeySETKLTPDDSFXLV-PMPJFHHKSA-N
XLogP7.53
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 10345475) is 1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one is COc1cc(O)c2c(c1)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(OC)c1N2.
What is the InChIKey of 1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is SETKLTPDDSFXLV-PMPJFHHKSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)16-17-32-25-18-23(35-5)19-26(33)29(25)31-28-24(30(32)34)14-9-15-27(28)36-6/h9-10,12,14-16,18-19,31,33H,7-8,11,13,17H2,1-6H3/b21-12+,22-16+.
What are the key properties of 1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 490.64 g/mol, XLogP of 7.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10345475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).