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

C21H19ClFNO3 — CID 58626666

IUPACethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CC)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C21H19ClFNO3/c1-3-14-11-16(21(26)27-4-2)20(25)24-12-13(8-9-18(14)24)10-15-6-5-7-17(22)19(15)23/h5-9,11-12H,3-4,10H2,1-2H3
InChIKeyKKOUGFKTMBDIOY-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.42
Rot. Bonds5

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

ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylate (PubChem CID 58626666) has the molecular formula C21H19ClFNO3 and a molecular weight of 387.84 g/mol. Its IUPAC name is ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylate
PubChem CID58626666
Molecular FormulaC21H19ClFNO3
Molecular Weight387.84 g/mol
Exact Mass387.10
IUPAC Nameethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CC)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C21H19ClFNO3/c1-3-14-11-16(21(26)27-4-2)20(25)24-12-13(8-9-18(14)24)10-15-6-5-7-17(22)19(15)23/h5-9,11-12H,3-4,10H2,1-2H3
InChIKeyKKOUGFKTMBDIOY-UHFFFAOYSA-N
XLogP4.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylate (CID 58626666) is ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(CC)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O.
What is the InChIKey of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is KKOUGFKTMBDIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO3/c1-3-14-11-16(21(26)27-4-2)20(25)24-12-13(8-9-18(14)24)10-15-6-5-7-17(22)19(15)23/h5-9,11-12H,3-4,10H2,1-2H3.
What are the key properties of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylate?
ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 387.84 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 58626666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).