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

C25H26ClFN2O4 — CID 58626668

IUPACethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CNC(=O)C(C)(C)C)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C25H26ClFN2O4/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/h6-10,12,14H,5,11,13H2,1-4H3,(H,28,32)
InChIKeyAHYXFGUTRDCNGO-UHFFFAOYSA-N
MW472.94 g/mol
LogP4.52
Rot. Bonds6

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

ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate (PubChem CID 58626668) has the molecular formula C25H26ClFN2O4 and a molecular weight of 472.94 g/mol. Its IUPAC name is ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate
PubChem CID58626668
Molecular FormulaC25H26ClFN2O4
Molecular Weight472.94 g/mol
Exact Mass472.16
IUPAC Nameethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CNC(=O)C(C)(C)C)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C25H26ClFN2O4/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/h6-10,12,14H,5,11,13H2,1-4H3,(H,28,32)
InChIKeyAHYXFGUTRDCNGO-UHFFFAOYSA-N
XLogP4.52
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate (CID 58626668) is ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(CNC(=O)C(C)(C)C)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O.
What is the InChIKey of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is AHYXFGUTRDCNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O4/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/h6-10,12,14H,5,11,13H2,1-4H3,(H,28,32).
What are the key properties of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)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 472.94 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2,2-dimethylpropanoylamino)methyl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 58626668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).