ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate

C37H37BClFN2O8 — CID 158918665

IUPACethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate
SMILESCCOC(=O)c1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cn2c1=O.CCOC(=O)c1ccc2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C19H15ClFNO3.C18H22BNO5/c1-2-25-19(24)15-9-8-14-7-6-12(11-22(14)18(15)23)10-13-4-3-5-16(20)17(13)21;1-6-23-16(22)14-10-9-13-8-7-12(11-20(13)15(14)21)19-24-17(2,3)18(4,5)25-19/h3-9,11H,2,10H2,1H3;7-11H,6H2,1-5H3
InChIKeyJHOCBTNYKVAQTB-UHFFFAOYSA-N
MW702.97 g/mol
LogP5.63
Rot. Bonds7

About ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate

ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate (PubChem CID 158918665) has the molecular formula C37H37BClFN2O8 and a molecular weight of 702.97 g/mol. Its IUPAC name is ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate
PubChem CID158918665
Molecular FormulaC37H37BClFN2O8
Molecular Weight702.97 g/mol
Exact Mass702.23
IUPAC Nameethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate
SMILESCCOC(=O)c1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cn2c1=O.CCOC(=O)c1ccc2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C19H15ClFNO3.C18H22BNO5/c1-2-25-19(24)15-9-8-14-7-6-12(11-22(14)18(15)23)10-13-4-3-5-16(20)17(13)21;1-6-23-16(22)14-10-9-13-8-7-12(11-20(13)15(14)21)19-24-17(2,3)18(4,5)25-19/h3-9,11H,2,10H2,1H3;7-11H,6H2,1-5H3
InChIKeyJHOCBTNYKVAQTB-UHFFFAOYSA-N
XLogP5.63
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.97
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate?
The IUPAC name of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate (CID 158918665) is ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate?
The canonical SMILES for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate is CCOC(=O)c1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cn2c1=O.CCOC(=O)c1ccc2ccc(Cc3cccc(Cl)c3F)cn2c1=O.
What is the InChIKey of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate?
The InChIKey is JHOCBTNYKVAQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO3.C18H22BNO5/c1-2-25-19(24)15-9-8-14-7-6-12(11-22(14)18(15)23)10-13-4-3-5-16(20)17(13)21;1-6-23-16(22)14-10-9-13-8-7-12(11-20(13)15(14)21)19-24-17(2,3)18(4,5)25-19/h3-9,11H,2,10H2,1H3;7-11H,6H2,1-5H3.
What are the key properties of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate?
ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate has a molecular weight of 702.97 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate is sourced from PubChem (CID 158918665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).