4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid

C16H20N2O6 — CID 10936604

IUPAC4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
SMILESCOCCN1Cc2cc(C(=O)O)ccc2NC(CC(=O)OC)C1=O
InChIInChI=1S/C16H20N2O6/c1-23-6-5-18-9-11-7-10(16(21)22)3-4-12(11)17-13(15(18)20)8-14(19)24-2/h3-4,7,13,17H,5-6,8-9H2,1-2H3,(H,21,22)
InChIKeyGNHWGJZKGWELGC-UHFFFAOYSA-N
MW336.34 g/mol
LogP0.72
Rot. Bonds6

About 4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid

4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid (PubChem CID 10936604) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid.

Molecular Properties

Compound Name4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
PubChem CID10936604
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
SMILESCOCCN1Cc2cc(C(=O)O)ccc2NC(CC(=O)OC)C1=O
InChIInChI=1S/C16H20N2O6/c1-23-6-5-18-9-11-7-10(16(21)22)3-4-12(11)17-13(15(18)20)8-14(19)24-2/h3-4,7,13,17H,5-6,8-9H2,1-2H3,(H,21,22)
InChIKeyGNHWGJZKGWELGC-UHFFFAOYSA-N
XLogP0.72
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The IUPAC name of 4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid (CID 10936604) is 4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid.
What is the SMILES notation for 4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The canonical SMILES for 4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid is COCCN1Cc2cc(C(=O)O)ccc2NC(CC(=O)OC)C1=O.
What is the InChIKey of 4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The InChIKey is GNHWGJZKGWELGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-23-6-5-18-9-11-7-10(16(21)22)3-4-12(11)17-13(15(18)20)8-14(19)24-2/h3-4,7,13,17H,5-6,8-9H2,1-2H3,(H,21,22).
What are the key properties of 4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid is sourced from PubChem (CID 10936604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).