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

C21H17BrFN3O5 — CID 165373936

IUPACmethyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CC(c2ccnc(OC)c2)C1
InChIInChI=1S/C21H17BrFN3O5/c1-30-18-5-11(3-4-24-18)12-8-21(9-12,20(27)31-2)19-13-6-14(22)15(23)7-16(13)25-10-17(19)26(28)29/h3-7,10,12H,8-9H2,1-2H3
InChIKeyXCGCGRBTZNCOJW-UHFFFAOYSA-N
MW490.29 g/mol
LogP4.44
Rot. Bonds5

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

methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate (PubChem CID 165373936) has the molecular formula C21H17BrFN3O5 and a molecular weight of 490.29 g/mol. Its IUPAC name is methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate
PubChem CID165373936
Molecular FormulaC21H17BrFN3O5
Molecular Weight490.29 g/mol
Exact Mass489.03
IUPAC Namemethyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CC(c2ccnc(OC)c2)C1
InChIInChI=1S/C21H17BrFN3O5/c1-30-18-5-11(3-4-24-18)12-8-21(9-12,20(27)31-2)19-13-6-14(22)15(23)7-16(13)25-10-17(19)26(28)29/h3-7,10,12H,8-9H2,1-2H3
InChIKeyXCGCGRBTZNCOJW-UHFFFAOYSA-N
XLogP4.44
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.29
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxy-4-pyridinyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate (CID 165373936) is methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate is COC(=O)C1(c2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)CC(c2ccnc(OC)c2)C1.
What is the InChIKey of methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate?
The InChIKey is XCGCGRBTZNCOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O5/c1-30-18-5-11(3-4-24-18)12-8-21(9-12,20(27)31-2)19-13-6-14(22)15(23)7-16(13)25-10-17(19)26(28)29/h3-7,10,12H,8-9H2,1-2H3.
What are the key properties of methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate?
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate has a molecular weight of 490.29 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 165373936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).