[3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate

C20H13BrF2N2O4 — CID 153353237

IUPAC[3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate
SMILESO=C(Oc1cccc(-c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)c1F)C1CCC1
InChIInChI=1S/C20H13BrF2N2O4/c21-13-7-12-15(8-14(13)22)24-9-16(25(27)28)18(12)11-5-2-6-17(19(11)23)29-20(26)10-3-1-4-10/h2,5-10H,1,3-4H2
InChIKeyUFEILQSVNJKOHE-UHFFFAOYSA-N
MW463.23 g/mol
LogP5.56
Rot. Bonds4

About [3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate

[3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate (PubChem CID 153353237) has the molecular formula C20H13BrF2N2O4 and a molecular weight of 463.23 g/mol. Its IUPAC name is [3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate
PubChem CID153353237
Molecular FormulaC20H13BrF2N2O4
Molecular Weight463.23 g/mol
Exact Mass462.00
IUPAC Name[3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate
SMILESO=C(Oc1cccc(-c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)c1F)C1CCC1
InChIInChI=1S/C20H13BrF2N2O4/c21-13-7-12-15(8-14(13)22)24-9-16(25(27)28)18(12)11-5-2-6-17(19(11)23)29-20(26)10-3-1-4-10/h2,5-10H,1,3-4H2
InChIKeyUFEILQSVNJKOHE-UHFFFAOYSA-N
XLogP5.56
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.23
LogP ≤ 55.56
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 146212116
[2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate
CID 175336447
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-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 165373842
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate
CID 165373848
6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine
CID 122589387
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
(2,3-difluorophenyl) 4-(4-hydroxycyclohexyl)cyclohexane-1-carboxylate
CID 129138320
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
CID 66110126
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
4-(2-chlorophenyl)-6-methyl-3-nitroquinoline
CID 15035197

Frequently Asked Questions

What is the IUPAC name of [3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate?
The IUPAC name of [3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate (CID 153353237) is [3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate.
What is the SMILES notation for [3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate?
The canonical SMILES for [3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate is O=C(Oc1cccc(-c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)c1F)C1CCC1.
What is the InChIKey of [3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate?
The InChIKey is UFEILQSVNJKOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF2N2O4/c21-13-7-12-15(8-14(13)22)24-9-16(25(27)28)18(12)11-5-2-6-17(19(11)23)29-20(26)10-3-1-4-10/h2,5-10H,1,3-4H2.
What are the key properties of [3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate?
[3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate has a molecular weight of 463.23 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-2-fluorophenyl] cyclobutanecarboxylate is sourced from PubChem (CID 153353237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).