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

C21H18FNO4 — CID 86696762

IUPACmethyl 1-cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(O)c(F)c3)ccn2c1=O
InChIInChI=1S/C21H18FNO4/c1-11-14(13-5-6-18(24)17(22)9-13)7-8-23-19(11)15(12-3-4-12)10-16(20(23)25)21(26)27-2/h5-10,12,24H,3-4H2,1-2H3
InChIKeyAKARLJBQILTNSQ-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.78
Rot. Bonds3

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

methyl 1-cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 86696762) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is methyl 1-cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID86696762
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Namemethyl 1-cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(O)c(F)c3)ccn2c1=O
InChIInChI=1S/C21H18FNO4/c1-11-14(13-5-6-18(24)17(22)9-13)7-8-23-19(11)15(12-3-4-12)10-16(20(23)25)21(26)27-2/h5-10,12,24H,3-4H2,1-2H3
InChIKeyAKARLJBQILTNSQ-UHFFFAOYSA-N
XLogP3.78
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of methyl 1-cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate (CID 86696762) is methyl 1-cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for methyl 1-cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for methyl 1-cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate is COC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(O)c(F)c3)ccn2c1=O.
What is the InChIKey of methyl 1-cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is AKARLJBQILTNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4/c1-11-14(13-5-6-18(24)17(22)9-13)7-8-23-19(11)15(12-3-4-12)10-16(20(23)25)21(26)27-2/h5-10,12,24H,3-4H2,1-2H3.
What are the key properties of methyl 1-cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
methyl 1-cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopropyl-8-(3-fluoro-4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 86696762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).