3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

C19H21NO6 — CID 142344263

IUPAC3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCCOCCOc1cc2c(cc1C)-c1cc(=O)c(C(=O)O)cn1CCO2
InChIInChI=1S/C19H21NO6/c1-3-24-6-7-26-17-10-18-13(8-12(17)2)15-9-16(21)14(19(22)23)11-20(15)4-5-25-18/h8-11H,3-7H2,1-2H3,(H,22,23)
InChIKeyZZXWICJLBUSSAO-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.33
Rot. Bonds6

About 3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 142344263) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID142344263
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCCOCCOc1cc2c(cc1C)-c1cc(=O)c(C(=O)O)cn1CCO2
InChIInChI=1S/C19H21NO6/c1-3-24-6-7-26-17-10-18-13(8-12(17)2)15-9-16(21)14(19(22)23)11-20(15)4-5-25-18/h8-11H,3-7H2,1-2H3,(H,22,23)
InChIKeyZZXWICJLBUSSAO-UHFFFAOYSA-N
XLogP2.33
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of 3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 142344263) is 3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for 3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for 3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is CCOCCOc1cc2c(cc1C)-c1cc(=O)c(C(=O)O)cn1CCO2.
What is the InChIKey of 3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is ZZXWICJLBUSSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-3-24-6-7-26-17-10-18-13(8-12(17)2)15-9-16(21)14(19(22)23)11-20(15)4-5-25-18/h8-11H,3-7H2,1-2H3,(H,22,23).
What are the key properties of 3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxy)-2-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 142344263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).