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

C21H18FNO3 — CID 86696553

IUPACmethyl 1-cyclopropyl-8-(3-fluorophenyl)-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cccc(F)c3)ccn2c1=O
InChIInChI=1S/C21H18FNO3/c1-12-16(14-4-3-5-15(22)10-14)8-9-23-19(12)17(13-6-7-13)11-18(20(23)24)21(25)26-2/h3-5,8-11,13H,6-7H2,1-2H3
InChIKeyQBNOQHFHUXTGLT-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.08
Rot. Bonds3

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

methyl 1-cyclopropyl-8-(3-fluorophenyl)-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 86696553) has the molecular formula C21H18FNO3 and a molecular weight of 351.38 g/mol. Its IUPAC name is methyl 1-cyclopropyl-8-(3-fluorophenyl)-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopropyl-8-(3-fluorophenyl)-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID86696553
Molecular FormulaC21H18FNO3
Molecular Weight351.38 g/mol
Exact Mass351.13
IUPAC Namemethyl 1-cyclopropyl-8-(3-fluorophenyl)-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cccc(F)c3)ccn2c1=O
InChIInChI=1S/C21H18FNO3/c1-12-16(14-4-3-5-15(22)10-14)8-9-23-19(12)17(13-6-7-13)11-18(20(23)24)21(25)26-2/h3-5,8-11,13H,6-7H2,1-2H3
InChIKeyQBNOQHFHUXTGLT-UHFFFAOYSA-N
XLogP4.08
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopropyl-8-(3-fluorophenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of methyl 1-cyclopropyl-8-(3-fluorophenyl)-9-methyl-4-oxoquinolizine-3-carboxylate (CID 86696553) is methyl 1-cyclopropyl-8-(3-fluorophenyl)-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for methyl 1-cyclopropyl-8-(3-fluorophenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for methyl 1-cyclopropyl-8-(3-fluorophenyl)-9-methyl-4-oxoquinolizine-3-carboxylate is COC(=O)c1cc(C2CC2)c2c(C)c(-c3cccc(F)c3)ccn2c1=O.
What is the InChIKey of methyl 1-cyclopropyl-8-(3-fluorophenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is QBNOQHFHUXTGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3/c1-12-16(14-4-3-5-15(22)10-14)8-9-23-19(12)17(13-6-7-13)11-18(20(23)24)21(25)26-2/h3-5,8-11,13H,6-7H2,1-2H3.
What are the key properties of methyl 1-cyclopropyl-8-(3-fluorophenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
methyl 1-cyclopropyl-8-(3-fluorophenyl)-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopropyl-8-(3-fluorophenyl)-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 86696553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).