[2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate

C26H30N2O4 — CID 3131377

IUPAC[2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate
SMILESCOc1cc(C2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O
InChIInChI=1S/C26H30N2O4/c1-14-9-18-19(10-15(14)2)28-25(24-20(27-18)12-26(4,5)13-21(24)30)17-7-8-22(32-16(3)29)23(11-17)31-6/h7-11,25,27-28H,12-13H2,1-6H3
InChIKeyVFLLVJXBOMJHSF-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.46
Rot. Bonds3

About [2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate

[2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate (PubChem CID 3131377) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is [2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate
PubChem CID3131377
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name[2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate
SMILESCOc1cc(C2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O
InChIInChI=1S/C26H30N2O4/c1-14-9-18-19(10-15(14)2)28-25(24-20(27-18)12-26(4,5)13-21(24)30)17-7-8-22(32-16(3)29)23(11-17)31-6/h7-11,25,27-28H,12-13H2,1-6H3
InChIKeyVFLLVJXBOMJHSF-UHFFFAOYSA-N
XLogP5.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate?
The IUPAC name of [2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate (CID 3131377) is [2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate?
The canonical SMILES for [2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate is COc1cc(C2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate?
The InChIKey is VFLLVJXBOMJHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-14-9-18-19(10-15(14)2)28-25(24-20(27-18)12-26(4,5)13-21(24)30)17-7-8-22(32-16(3)29)23(11-17)31-6/h7-11,25,27-28H,12-13H2,1-6H3.
What are the key properties of [2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate?
[2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate has a molecular weight of 434.54 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate is sourced from PubChem (CID 3131377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).