ethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate

C22H20FNO4 — CID 86696753

IUPACethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(O)cc3)c(F)cn2c1=O
InChIInChI=1S/C22H20FNO4/c1-3-28-22(27)17-10-16(13-4-5-13)20-12(2)19(14-6-8-15(25)9-7-14)18(23)11-24(20)21(17)26/h6-11,13,25H,3-5H2,1-2H3
InChIKeyBMTCNFDWYKLUMF-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.17
Rot. Bonds4

About ethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate

ethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 86696753) has the molecular formula C22H20FNO4 and a molecular weight of 381.40 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID86696753
Molecular FormulaC22H20FNO4
Molecular Weight381.40 g/mol
Exact Mass381.14
IUPAC Nameethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(O)cc3)c(F)cn2c1=O
InChIInChI=1S/C22H20FNO4/c1-3-28-22(27)17-10-16(13-4-5-13)20-12(2)19(14-6-8-15(25)9-7-14)18(23)11-24(20)21(17)26/h6-11,13,25H,3-5H2,1-2H3
InChIKeyBMTCNFDWYKLUMF-UHFFFAOYSA-N
XLogP4.17
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

decyl 4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 137639906
5-[2-(4-hydroxyphenyl)ethyl]-1,1-dimethyl-1H,5H-furo[3,4-c]pyridine-3,4-dione
CID 70686013
pent-4-enyl 4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 137654287
ethyl 4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 90667378
Ethyl 5-(4-hydroxyphenyl)-4-methoxy-1-methyl-2-oxopyridine-3-carboxylate
CID 90667379
Ethyl 1-[(2-fluorophenyl)methyl]-2-hydroxy-4-oxoquinolizine-3-carboxylate
CID 57910121
1-Cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 60150971
1-Cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 60152894
methyl 8-(3-fluoro-4-hydroxyphenyl)-1-cyclopropyl-9-methyl-4-oxo-4H-quinolizine-3-carboxylate
CID 86696762
8-(2-Benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 19691440
7-Fluoro-1-[2-(4-hydroxyphenyl)cyclopropyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 144423101
1-[2-(Tert-butoxy)-2-oxoethyl]-5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 165489427

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate (CID 86696753) is ethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(O)cc3)c(F)cn2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is BMTCNFDWYKLUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4/c1-3-28-22(27)17-10-16(13-4-5-13)20-12(2)19(14-6-8-15(25)9-7-14)18(23)11-24(20)21(17)26/h6-11,13,25H,3-5H2,1-2H3.
What are the key properties of ethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
ethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 381.40 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-7-fluoro-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 86696753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).