3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione

C19H19NO4 — CID 70478233

IUPAC3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione
SMILESCn1c2c(c(=O)c(=O)c3ccccc31)=CC(C(=O)C(C)(C)O)CC=2
InChIInChI=1S/C19H19NO4/c1-19(2,24)18(23)11-8-9-15-13(10-11)17(22)16(21)12-6-4-5-7-14(12)20(15)3/h4-7,9-11,24H,8H2,1-3H3
InChIKeyIAKISAXQXCJRBB-UHFFFAOYSA-N
MW325.36 g/mol
LogP-0.18
Rot. Bonds2

About 3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione

3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione (PubChem CID 70478233) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione.

Molecular Properties

Compound Name3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione
PubChem CID70478233
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione
SMILESCn1c2c(c(=O)c(=O)c3ccccc31)=CC(C(=O)C(C)(C)O)CC=2
InChIInChI=1S/C19H19NO4/c1-19(2,24)18(23)11-8-9-15-13(10-11)17(22)16(21)12-6-4-5-7-14(12)20(15)3/h4-7,9-11,24H,8H2,1-3H3
InChIKeyIAKISAXQXCJRBB-UHFFFAOYSA-N
XLogP-0.18
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione?
The IUPAC name of 3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione (CID 70478233) is 3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione.
What is the SMILES notation for 3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione?
The canonical SMILES for 3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione is Cn1c2c(c(=O)c(=O)c3ccccc31)=CC(C(=O)C(C)(C)O)CC=2.
What is the InChIKey of 3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione?
The InChIKey is IAKISAXQXCJRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-19(2,24)18(23)11-8-9-15-13(10-11)17(22)16(21)12-6-4-5-7-14(12)20(15)3/h4-7,9-11,24H,8H2,1-3H3.
What are the key properties of 3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione?
3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione has a molecular weight of 325.36 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-methylpropanoyl)-11-methyl-2,3-dihydrobenzo[b][1]benzazepine-5,6-dione is sourced from PubChem (CID 70478233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).