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

C19H15ClFNO3 — CID 58626683

IUPACethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1ccc2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C19H15ClFNO3/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/h3-9,11H,2,10H2,1H3
InChIKeyRNBOMFDXJQNFKG-UHFFFAOYSA-N
MW359.78 g/mol
LogP3.86
Rot. Bonds4

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

ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate (PubChem CID 58626683) has the molecular formula C19H15ClFNO3 and a molecular weight of 359.78 g/mol. Its IUPAC name is ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate
PubChem CID58626683
Molecular FormulaC19H15ClFNO3
Molecular Weight359.78 g/mol
Exact Mass359.07
IUPAC Nameethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1ccc2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C19H15ClFNO3/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/h3-9,11H,2,10H2,1H3
InChIKeyRNBOMFDXJQNFKG-UHFFFAOYSA-N
XLogP3.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 53.86
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]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate (CID 58626683) is ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1ccc2ccc(Cc3cccc(Cl)c3F)cn2c1=O.
What is the InChIKey of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is RNBOMFDXJQNFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO3/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/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate?
ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 359.78 g/mol, XLogP of 3.86, 4 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]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 58626683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).