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

C22H18BrFN2O5 — CID 165373848

IUPACmethyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CC(c2ccc(OC)cc2)C1
InChIInChI=1S/C22H18BrFN2O5/c1-30-14-5-3-12(4-6-14)13-9-22(10-13,21(27)31-2)20-15-7-16(23)17(24)8-18(15)25-11-19(20)26(28)29/h3-8,11,13H,9-10H2,1-2H3
InChIKeyUNCGWBMQXFBPEC-UHFFFAOYSA-N
MW489.30 g/mol
LogP5.04
Rot. Bonds5

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

methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate (PubChem CID 165373848) has the molecular formula C22H18BrFN2O5 and a molecular weight of 489.30 g/mol. Its IUPAC name is methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate
PubChem CID165373848
Molecular FormulaC22H18BrFN2O5
Molecular Weight489.30 g/mol
Exact Mass488.04
IUPAC Namemethyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CC(c2ccc(OC)cc2)C1
InChIInChI=1S/C22H18BrFN2O5/c1-30-14-5-3-12(4-6-14)13-9-22(10-13,21(27)31-2)20-15-7-16(23)17(24)8-18(15)25-11-19(20)26(28)29/h3-8,11,13H,9-10H2,1-2H3
InChIKeyUNCGWBMQXFBPEC-UHFFFAOYSA-N
XLogP5.04
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.30
LogP ≤ 55.04
H-Bond Donors ≤ 50
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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Related Compounds

methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 165373842
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
6-methoxy-4-methyl-3-nitroquinoline
CID 612778
[3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate
CID 153353237
4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122059889
[2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate
CID 175336447
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 159144289
2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid
CID 122060772
N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane
CID 142433735
6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine
CID 122589387

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate (CID 165373848) is methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate is COC(=O)C1(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CC(c2ccc(OC)cc2)C1.
What is the InChIKey of methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate?
The InChIKey is UNCGWBMQXFBPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN2O5/c1-30-14-5-3-12(4-6-14)13-9-22(10-13,21(27)31-2)20-15-7-16(23)17(24)8-18(15)25-11-19(20)26(28)29/h3-8,11,13H,9-10H2,1-2H3.
What are the key properties of methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate?
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate has a molecular weight of 489.30 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 165373848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).