[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate

C23H24N4O6 — CID 3600418

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESO=C1CN(C(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c2ccccc2N1
InChIInChI=1S/C23H24N4O6/c28-21-14-26(18-8-4-3-7-17(18)24-21)22(29)15-33-23(30)16-9-10-19(20(13-16)27(31)32)25-11-5-1-2-6-12-25/h3-4,7-10,13H,1-2,5-6,11-12,14-15H2,(H,24,28)
InChIKeyQJVYMSBDCUFKDS-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.12
Rot. Bonds5

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate (PubChem CID 3600418) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate
PubChem CID3600418
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESO=C1CN(C(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c2ccccc2N1
InChIInChI=1S/C23H24N4O6/c28-21-14-26(18-8-4-3-7-17(18)24-21)22(29)15-33-23(30)16-9-10-19(20(13-16)27(31)32)25-11-5-1-2-6-12-25/h3-4,7-10,13H,1-2,5-6,11-12,14-15H2,(H,24,28)
InChIKeyQJVYMSBDCUFKDS-UHFFFAOYSA-N
XLogP3.12
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate (CID 3600418) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate is O=C1CN(C(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c2ccccc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The InChIKey is QJVYMSBDCUFKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6/c28-21-14-26(18-8-4-3-7-17(18)24-21)22(29)15-33-23(30)16-9-10-19(20(13-16)27(31)32)25-11-5-1-2-6-12-25/h3-4,7-10,13H,1-2,5-6,11-12,14-15H2,(H,24,28).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate has a molecular weight of 452.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 3600418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).