methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate

C21H15BrF2N2O4 — CID 146212116

IUPACmethyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CC(c2ccccc2F)C1
InChIInChI=1S/C21H15BrF2N2O4/c1-30-20(27)21(8-11(9-21)12-4-2-3-5-15(12)23)19-13-6-14(22)16(24)7-17(13)25-10-18(19)26(28)29/h2-7,10-11H,8-9H2,1H3
InChIKeyGXPURCNGFOMJPF-UHFFFAOYSA-N
MW477.26 g/mol
LogP5.17
Rot. Bonds4

About methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate

methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate (PubChem CID 146212116) has the molecular formula C21H15BrF2N2O4 and a molecular weight of 477.26 g/mol. Its IUPAC name is methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate
PubChem CID146212116
Molecular FormulaC21H15BrF2N2O4
Molecular Weight477.26 g/mol
Exact Mass476.02
IUPAC Namemethyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CC(c2ccccc2F)C1
InChIInChI=1S/C21H15BrF2N2O4/c1-30-20(27)21(8-11(9-21)12-4-2-3-5-15(12)23)19-13-6-14(22)16(24)7-17(13)25-10-18(19)26(28)29/h2-7,10-11H,8-9H2,1H3
InChIKeyGXPURCNGFOMJPF-UHFFFAOYSA-N
XLogP5.17
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.26
LogP ≤ 55.17
H-Bond Donors ≤ 50
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 methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate (CID 146212116) is methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate is COC(=O)C1(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CC(c2ccccc2F)C1.
What is the InChIKey of methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate?
The InChIKey is GXPURCNGFOMJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2N2O4/c1-30-20(27)21(8-11(9-21)12-4-2-3-5-15(12)23)19-13-6-14(22)16(24)7-17(13)25-10-18(19)26(28)29/h2-7,10-11H,8-9H2,1H3.
What are the key properties of methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate?
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate has a molecular weight of 477.26 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 146212116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).