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

C21H15BrClFN2O4 — CID 165373842

IUPACmethyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H15BrClFN2O4/c1-30-20(27)21(8-12(9-21)11-2-4-13(23)5-3-11)19-14-6-15(22)16(24)7-17(14)25-10-18(19)26(28)29/h2-7,10,12H,8-9H2,1H3
InChIKeyLTCYNXHLLLRVPD-UHFFFAOYSA-N
MW493.72 g/mol
LogP5.69
Rot. Bonds4

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

methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate (PubChem CID 165373842) has the molecular formula C21H15BrClFN2O4 and a molecular weight of 493.72 g/mol. Its IUPAC name is methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate
PubChem CID165373842
Molecular FormulaC21H15BrClFN2O4
Molecular Weight493.72 g/mol
Exact Mass491.99
IUPAC Namemethyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H15BrClFN2O4/c1-30-20(27)21(8-12(9-21)11-2-4-13(23)5-3-11)19-14-6-15(22)16(24)7-17(14)25-10-18(19)26(28)29/h2-7,10,12H,8-9H2,1H3
InChIKeyLTCYNXHLLLRVPD-UHFFFAOYSA-N
XLogP5.69
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 55.69
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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Related Compounds

methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate
CID 165373848
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate
CID 165373936
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 146212116
6-bromo-4-chloro-7-fluoro-3-nitroquinoline;methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(ethoxymethyl)cyclobutane-1-carboxylate;methyl 3-(ethoxymethyl)cyclobutane-1-carboxylate
CID 167702190
[3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate
CID 153353237
4-(1-methoxycarbonylcyclobutyl)-5-nitropyrrolo[2,3-b]pyridine-1-sulfinate
CID 164910150
[2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate
CID 175336447
N-(5-chloro-2-pyridinyl)-4-fluoro-3-nitrobenzamide
CID 43243955
tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron
CID 167665482
methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate
CID 146211599
N-(3-bromo-4-fluorophenyl)-2-chloro-5-nitropyridine-4-carboxamide
CID 103734087
methyl 4-fluoro-3-nitrobenzoate
CID 5219721

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate (CID 165373842) is methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate is COC(=O)C1(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CC(c2ccc(Cl)cc2)C1.
What is the InChIKey of methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate?
The InChIKey is LTCYNXHLLLRVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClFN2O4/c1-30-20(27)21(8-12(9-21)11-2-4-13(23)5-3-11)19-14-6-15(22)16(24)7-17(14)25-10-18(19)26(28)29/h2-7,10,12H,8-9H2,1H3.
What are the key properties of methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate?
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate has a molecular weight of 493.72 g/mol, XLogP of 5.69, 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-(4-chlorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 165373842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).