4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide

C13H13FN4O3 — CID 83165202

IUPAC4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide
SMILESNC(=O)CCCNc1c(F)cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H13FN4O3/c14-9-7-10(18(20)21)8-3-1-5-16-12(8)13(9)17-6-2-4-11(15)19/h1,3,5,7,17H,2,4,6H2,(H2,15,19)
InChIKeyCACOHVGIIZAFGY-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.96
Rot. Bonds6

About 4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide

4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide (PubChem CID 83165202) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide.

Molecular Properties

Compound Name4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide
PubChem CID83165202
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide
SMILESNC(=O)CCCNc1c(F)cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H13FN4O3/c14-9-7-10(18(20)21)8-3-1-5-16-12(8)13(9)17-6-2-4-11(15)19/h1,3,5,7,17H,2,4,6H2,(H2,15,19)
InChIKeyCACOHVGIIZAFGY-UHFFFAOYSA-N
XLogP1.96
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(7-fluoro-5-nitroquinolin-8-yl)propane-1,3-diamine
CID 83164489
N-butyl-7-fluoro-5-nitroquinolin-8-amine
CID 83165198
N-(3-ethoxypropyl)-7-fluoro-5-nitroquinolin-8-amine
CID 83165001
3-[[(7-fluoro-5-nitroquinolin-8-yl)amino]methyl]cyclobutan-1-ol
CID 83164841
7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine
CID 83163974
7-fluoro-N-(2-methylpentan-3-yl)-5-nitroquinolin-8-amine
CID 83165391
3-(7-fluoro-5-nitroquinolin-8-yl)oxypropan-1-amine
CID 83166049
N-but-3-yn-2-yl-7-fluoro-5-nitroquinolin-8-amine
CID 114418109
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
N'-(8-nitroquinolin-5-yl)butane-1,4-diamine
CID 60895239
2-[(7-fluoro-5-nitroquinolin-8-yl)-(2-hydroxyethyl)amino]ethanol
CID 83164503
N-cyclohex-3-en-1-yl-7-fluoro-5-nitroquinolin-8-amine
CID 83164838

Frequently Asked Questions

What is the IUPAC name of 4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide?
The IUPAC name of 4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide (CID 83165202) is 4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide.
What is the SMILES notation for 4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide?
The canonical SMILES for 4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide is NC(=O)CCCNc1c(F)cc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide?
The InChIKey is CACOHVGIIZAFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c14-9-7-10(18(20)21)8-3-1-5-16-12(8)13(9)17-6-2-4-11(15)19/h1,3,5,7,17H,2,4,6H2,(H2,15,19).
What are the key properties of 4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide?
4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide has a molecular weight of 292.27 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide is sourced from PubChem (CID 83165202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).