4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one

C21H22FN4O3+ — CID 7157876

IUPAC4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CC[NH+](Cc3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C21H21FN4O3/c1-23-18-5-3-2-4-17(18)19(20(21(23)27)26(28)29)25-12-10-24(11-13-25)14-15-6-8-16(22)9-7-15/h2-9H,10-14H2,1H3/p+1
InChIKeyDSJUMZQGIHRGOY-UHFFFAOYSA-O
MW397.43 g/mol
LogP1.49
Rot. Bonds4

About 4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one

4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one (PubChem CID 7157876) has the molecular formula C21H22FN4O3+ and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one
PubChem CID7157876
Molecular FormulaC21H22FN4O3+
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CC[NH+](Cc3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C21H21FN4O3/c1-23-18-5-3-2-4-17(18)19(20(21(23)27)26(28)29)25-12-10-24(11-13-25)14-15-6-8-16(22)9-7-15/h2-9H,10-14H2,1H3/p+1
InChIKeyDSJUMZQGIHRGOY-UHFFFAOYSA-O
XLogP1.49
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one?
The IUPAC name of 4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one (CID 7157876) is 4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one is Cn1c(=O)c([N+](=O)[O-])c(N2CC[NH+](Cc3ccc(F)cc3)CC2)c2ccccc21.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one?
The InChIKey is DSJUMZQGIHRGOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21FN4O3/c1-23-18-5-3-2-4-17(18)19(20(21(23)27)26(28)29)25-12-10-24(11-13-25)14-15-6-8-16(22)9-7-15/h2-9H,10-14H2,1H3/p+1.
What are the key properties of 4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one?
4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one has a molecular weight of 397.43 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one is sourced from PubChem (CID 7157876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).