1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione

C20H21NO4 — CID 14190918

IUPAC1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione
SMILESCc1cc2c(c(O)c1O)C(C)C(=O)CCC(=O)N2Cc1ccccc1
InChIInChI=1S/C20H21NO4/c1-12-10-15-18(20(25)19(12)24)13(2)16(22)8-9-17(23)21(15)11-14-6-4-3-5-7-14/h3-7,10,13,24-25H,8-9,11H2,1-2H3
InChIKeyLBPRTKCYTYEVIE-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.41
Rot. Bonds2

About 1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione

1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione (PubChem CID 14190918) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione.

Molecular Properties

Compound Name1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione
PubChem CID14190918
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione
SMILESCc1cc2c(c(O)c1O)C(C)C(=O)CCC(=O)N2Cc1ccccc1
InChIInChI=1S/C20H21NO4/c1-12-10-15-18(20(25)19(12)24)13(2)16(22)8-9-17(23)21(15)11-14-6-4-3-5-7-14/h3-7,10,13,24-25H,8-9,11H2,1-2H3
InChIKeyLBPRTKCYTYEVIE-UHFFFAOYSA-N
XLogP3.41
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione?
The IUPAC name of 1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione (CID 14190918) is 1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione.
What is the SMILES notation for 1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione?
The canonical SMILES for 1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione is Cc1cc2c(c(O)c1O)C(C)C(=O)CCC(=O)N2Cc1ccccc1.
What is the InChIKey of 1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione?
The InChIKey is LBPRTKCYTYEVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12-10-15-18(20(25)19(12)24)13(2)16(22)8-9-17(23)21(15)11-14-6-4-3-5-7-14/h3-7,10,13,24-25H,8-9,11H2,1-2H3.
What are the key properties of 1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione?
1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione has a molecular weight of 339.39 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7,8-dihydroxy-6,9-dimethyl-4,6-dihydro-3H-1-benzazocine-2,5-dione is sourced from PubChem (CID 14190918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).