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

C21H19ClFNO5 — CID 58626743

IUPACethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(OCOC)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C21H19ClFNO5/c1-3-28-21(26)15-10-18(29-12-27-2)17-8-7-13(11-24(17)20(15)25)9-14-5-4-6-16(22)19(14)23/h4-8,10-11H,3,9,12H2,1-2H3
InChIKeyZUAFXSVPRXXEGU-UHFFFAOYSA-N
MW419.84 g/mol
LogP3.84
Rot. Bonds7

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

ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylate (PubChem CID 58626743) has the molecular formula C21H19ClFNO5 and a molecular weight of 419.84 g/mol. Its IUPAC name is ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylate
PubChem CID58626743
Molecular FormulaC21H19ClFNO5
Molecular Weight419.84 g/mol
Exact Mass419.09
IUPAC Nameethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(OCOC)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C21H19ClFNO5/c1-3-28-21(26)15-10-18(29-12-27-2)17-8-7-13(11-24(17)20(15)25)9-14-5-4-6-16(22)19(14)23/h4-8,10-11H,3,9,12H2,1-2H3
InChIKeyZUAFXSVPRXXEGU-UHFFFAOYSA-N
XLogP3.84
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylate (CID 58626743) is ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(OCOC)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O.
What is the InChIKey of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylate?
The InChIKey is ZUAFXSVPRXXEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO5/c1-3-28-21(26)15-10-18(29-12-27-2)17-8-7-13(11-24(17)20(15)25)9-14-5-4-6-16(22)19(14)23/h4-8,10-11H,3,9,12H2,1-2H3.
What are the key properties of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylate?
ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylate has a molecular weight of 419.84 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 58626743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).