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

C31H40N2O4 — CID 10255571

IUPAC1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(OC)c2c(c1)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(OC)c1N2
InChIInChI=1S/C31H40N2O4/c1-21(2)11-8-12-22(3)13-9-14-23(4)17-18-33-26-19-24(35-5)20-28(37-7)30(26)32-29-25(31(33)34)15-10-16-27(29)36-6/h10-11,13,15-17,19-20,32H,8-9,12,14,18H2,1-7H3/b22-13+,23-17+
InChIKeyPSFFSXJFFYRSHI-FQLUOEGPSA-N
MW504.67 g/mol
LogP7.84
Rot. Bonds11

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

1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 10255571) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is 1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID10255571
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Name1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(OC)c2c(c1)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(OC)c1N2
InChIInChI=1S/C31H40N2O4/c1-21(2)11-8-12-22(3)13-9-14-23(4)17-18-33-26-19-24(35-5)20-28(37-7)30(26)32-29-25(31(33)34)15-10-16-27(29)36-6/h10-11,13,15-17,19-20,32H,8-9,12,14,18H2,1-7H3/b22-13+,23-17+
InChIKeyPSFFSXJFFYRSHI-FQLUOEGPSA-N
XLogP7.84
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 57.84
H-Bond Donors ≤ 51
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-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 10255571) is 1,3,10-trimethoxy-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 1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one is COc1cc(OC)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 1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is PSFFSXJFFYRSHI-FQLUOEGPSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-21(2)11-8-12-22(3)13-9-14-23(4)17-18-33-26-19-24(35-5)20-28(37-7)30(26)32-29-25(31(33)34)15-10-16-27(29)36-6/h10-11,13,15-17,19-20,32H,8-9,12,14,18H2,1-7H3/b22-13+,23-17+.
What are the key properties of 1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 504.67 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,10-trimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10255571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).