tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate

C19H22BrFN4O4 — CID 175156131

IUPACtert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)C1
InChIInChI=1S/C19H22BrFN4O4/c1-19(2,3)29-18(26)24-6-4-5-11(10-24)23-17-12-7-13(20)14(21)8-15(12)22-9-16(17)25(27)28/h7-9,11H,4-6,10H2,1-3H3,(H,22,23)
InChIKeyQILRILOBGGYADF-UHFFFAOYSA-N
MW469.31 g/mol
LogP4.86
Rot. Bonds3

About tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate

tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 175156131) has the molecular formula C19H22BrFN4O4 and a molecular weight of 469.31 g/mol. Its IUPAC name is tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
PubChem CID175156131
Molecular FormulaC19H22BrFN4O4
Molecular Weight469.31 g/mol
Exact Mass468.08
IUPAC Nametert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)C1
InChIInChI=1S/C19H22BrFN4O4/c1-19(2,3)29-18(26)24-6-4-5-11(10-24)23-17-12-7-13(20)14(21)8-15(12)22-9-16(17)25(27)28/h7-9,11H,4-6,10H2,1-3H3,(H,22,23)
InChIKeyQILRILOBGGYADF-UHFFFAOYSA-N
XLogP4.86
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.31
LogP ≤ 54.86
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'}

Analyze tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate (CID 175156131) is tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)C1.
What is the InChIKey of tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is QILRILOBGGYADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN4O4/c1-19(2,3)29-18(26)24-6-4-5-11(10-24)23-17-12-7-13(20)14(21)8-15(12)22-9-16(17)25(27)28/h7-9,11H,4-6,10H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 469.31 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 175156131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).