1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one

C29H38N2O4 — CID 91322282

IUPAC1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one
SMILESCC(=CCN1C(=O)c2cccc(O)c2N(C)c2c(O)cc(O)cc21)CCC=C(C)CCCC(C)C
InChIInChI=1S/C29H38N2O4/c1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-31-24-17-22(32)18-26(34)28(24)30(5)27-23(29(31)35)13-8-14-25(27)33/h8,11,13-15,17-19,32-34H,6-7,9-10,12,16H2,1-5H3
InChIKeyKABYGFAJDDKFDN-UHFFFAOYSA-N
MW478.63 g/mol
LogP7.03
Rot. Bonds9

About 1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one

1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one (PubChem CID 91322282) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one
PubChem CID91322282
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one
SMILESCC(=CCN1C(=O)c2cccc(O)c2N(C)c2c(O)cc(O)cc21)CCC=C(C)CCCC(C)C
InChIInChI=1S/C29H38N2O4/c1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-31-24-17-22(32)18-26(34)28(24)30(5)27-23(29(31)35)13-8-14-25(27)33/h8,11,13-15,17-19,32-34H,6-7,9-10,12,16H2,1-5H3
InChIKeyKABYGFAJDDKFDN-UHFFFAOYSA-N
XLogP7.03
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one (CID 91322282) is 1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one is CC(=CCN1C(=O)c2cccc(O)c2N(C)c2c(O)cc(O)cc21)CCC=C(C)CCCC(C)C.
What is the InChIKey of 1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is KABYGFAJDDKFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-31-24-17-22(32)18-26(34)28(24)30(5)27-23(29(31)35)13-8-14-25(27)33/h8,11,13-15,17-19,32-34H,6-7,9-10,12,16H2,1-5H3.
What are the key properties of 1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one?
1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 478.63 g/mol, XLogP of 7.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 91322282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).