4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one

C23H26N4O3 — CID 2919974

IUPAC4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one
SMILESO=c1c([N+](=O)[O-])c(NCCN2CCCCCC2)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C23H26N4O3/c28-23-22(27(29)30)21(24-14-17-25-15-8-1-2-9-16-25)19-12-6-7-13-20(19)26(23)18-10-4-3-5-11-18/h3-7,10-13,24H,1-2,8-9,14-17H2
InChIKeyYOMUMKBZIVEOLF-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.19
Rot. Bonds6

About 4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one

4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one (PubChem CID 2919974) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one
PubChem CID2919974
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one
SMILESO=c1c([N+](=O)[O-])c(NCCN2CCCCCC2)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C23H26N4O3/c28-23-22(27(29)30)21(24-14-17-25-15-8-1-2-9-16-25)19-12-6-7-13-20(19)26(23)18-10-4-3-5-11-18/h3-7,10-13,24H,1-2,8-9,14-17H2
InChIKeyYOMUMKBZIVEOLF-UHFFFAOYSA-N
XLogP4.19
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one?
The IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one (CID 2919974) is 4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one.
What is the SMILES notation for 4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one?
The canonical SMILES for 4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one is O=c1c([N+](=O)[O-])c(NCCN2CCCCCC2)c2ccccc2n1-c1ccccc1.
What is the InChIKey of 4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one?
The InChIKey is YOMUMKBZIVEOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c28-23-22(27(29)30)21(24-14-17-25-15-8-1-2-9-16-25)19-12-6-7-13-20(19)26(23)18-10-4-3-5-11-18/h3-7,10-13,24H,1-2,8-9,14-17H2.
What are the key properties of 4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one?
4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one has a molecular weight of 406.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)ethylamino]-3-nitro-1-phenylquinolin-2-one is sourced from PubChem (CID 2919974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).