tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate

C18H22BrFN4O4 — CID 169079894

IUPACtert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)Nc1c([N+](=O)[O-])cnc2ccc(Br)c(F)c12
InChIInChI=1S/C18H22BrFN4O4/c1-17(2,3)28-16(25)22-9-18(4,5)23-15-12(24(26)27)8-21-11-7-6-10(19)14(20)13(11)15/h6-8H,9H2,1-5H3,(H,21,23)(H,22,25)
InChIKeyCLFQZRMMXJOWRS-UHFFFAOYSA-N
MW457.30 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate

tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate (PubChem CID 169079894) has the molecular formula C18H22BrFN4O4 and a molecular weight of 457.30 g/mol. Its IUPAC name is tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate
PubChem CID169079894
Molecular FormulaC18H22BrFN4O4
Molecular Weight457.30 g/mol
Exact Mass456.08
IUPAC Nametert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)Nc1c([N+](=O)[O-])cnc2ccc(Br)c(F)c12
InChIInChI=1S/C18H22BrFN4O4/c1-17(2,3)28-16(25)22-9-18(4,5)23-15-12(24(26)27)8-21-11-7-6-10(19)14(20)13(11)15/h6-8H,9H2,1-5H3,(H,21,23)(H,22,25)
InChIKeyCLFQZRMMXJOWRS-UHFFFAOYSA-N
XLogP4.76
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 54.76
H-Bond Donors ≤ 52
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 tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate (CID 169079894) is tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate is CC(C)(CNC(=O)OC(C)(C)C)Nc1c([N+](=O)[O-])cnc2ccc(Br)c(F)c12.
What is the InChIKey of tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate?
The InChIKey is CLFQZRMMXJOWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN4O4/c1-17(2,3)28-16(25)22-9-18(4,5)23-15-12(24(26)27)8-21-11-7-6-10(19)14(20)13(11)15/h6-8H,9H2,1-5H3,(H,21,23)(H,22,25).
What are the key properties of tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate?
tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate has a molecular weight of 457.30 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate is sourced from PubChem (CID 169079894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).