ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate

C45H44Cl2F2N4O7 — CID 158764041

IUPACethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CN)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O.CCOC(=O)c1cc(CNC(=O)C(C)(C)C)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C25H26ClFN2O4.C20H18ClFN2O3/c1-5-33-23(31)18-12-17(13-28-24(32)25(2,3)4)20-10-9-15(14-29(20)22(18)30)11-16-7-6-8-19(26)21(16)27;1-2-27-20(26)15-9-14(10-23)17-7-6-12(11-24(17)19(15)25)8-13-4-3-5-16(21)18(13)22/h6-10,12,14H,5,11,13H2,1-4H3,(H,28,32);3-7,9,11H,2,8,10,23H2,1H3
InChIKeyIPAMNZZVTRLFTB-UHFFFAOYSA-N
MW861.77 g/mol
LogP7.84
Rot. Bonds11

About ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate

ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate (PubChem CID 158764041) has the molecular formula C45H44Cl2F2N4O7 and a molecular weight of 861.77 g/mol. Its IUPAC name is ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate
PubChem CID158764041
Molecular FormulaC45H44Cl2F2N4O7
Molecular Weight861.77 g/mol
Exact Mass860.26
IUPAC Nameethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CN)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O.CCOC(=O)c1cc(CNC(=O)C(C)(C)C)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C25H26ClFN2O4.C20H18ClFN2O3/c1-5-33-23(31)18-12-17(13-28-24(32)25(2,3)4)20-10-9-15(14-29(20)22(18)30)11-16-7-6-8-19(26)21(16)27;1-2-27-20(26)15-9-14(10-23)17-7-6-12(11-24(17)19(15)25)8-13-4-3-5-16(21)18(13)22/h6-10,12,14H,5,11,13H2,1-4H3,(H,28,32);3-7,9,11H,2,8,10,23H2,1H3
InChIKeyIPAMNZZVTRLFTB-UHFFFAOYSA-N
XLogP7.84
TPSA150.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.77
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate (CID 158764041) is ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(CN)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O.CCOC(=O)c1cc(CNC(=O)C(C)(C)C)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O.
What is the InChIKey of ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is IPAMNZZVTRLFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O4.C20H18ClFN2O3/c1-5-33-23(31)18-12-17(13-28-24(32)25(2,3)4)20-10-9-15(14-29(20)22(18)30)11-16-7-6-8-19(26)21(16)27;1-2-27-20(26)15-9-14(10-23)17-7-6-12(11-24(17)19(15)25)8-13-4-3-5-16(21)18(13)22/h6-10,12,14H,5,11,13H2,1-4H3,(H,28,32);3-7,9,11H,2,8,10,23H2,1H3.
What are the key properties of ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate?
ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 861.77 g/mol, XLogP of 7.84, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(aminomethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 158764041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).