(4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate

C21H18FNO3 — CID 11268166

IUPAC(4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate
SMILESCC1=C2CCc3cc(C(=O)Oc4ccc(F)cc4)ccc3N2CCC1=O
InChIInChI=1S/C21H18FNO3/c1-13-18-8-2-14-12-15(3-9-19(14)23(18)11-10-20(13)24)21(25)26-17-6-4-16(22)5-7-17/h3-7,9,12H,2,8,10-11H2,1H3
InChIKeyFALGKTJUEOJLQJ-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.04
Rot. Bonds2

About (4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate

(4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate (PubChem CID 11268166) has the molecular formula C21H18FNO3 and a molecular weight of 351.38 g/mol. Its IUPAC name is (4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate
PubChem CID11268166
Molecular FormulaC21H18FNO3
Molecular Weight351.38 g/mol
Exact Mass351.13
IUPAC Name(4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate
SMILESCC1=C2CCc3cc(C(=O)Oc4ccc(F)cc4)ccc3N2CCC1=O
InChIInChI=1S/C21H18FNO3/c1-13-18-8-2-14-12-15(3-9-19(14)23(18)11-10-20(13)24)21(25)26-17-6-4-16(22)5-7-17/h3-7,9,12H,2,8,10-11H2,1H3
InChIKeyFALGKTJUEOJLQJ-UHFFFAOYSA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate (CID 11268166) is (4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate is CC1=C2CCc3cc(C(=O)Oc4ccc(F)cc4)ccc3N2CCC1=O.
What is the InChIKey of (4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
The InChIKey is FALGKTJUEOJLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3/c1-13-18-8-2-14-12-15(3-9-19(14)23(18)11-10-20(13)24)21(25)26-17-6-4-16(22)5-7-17/h3-7,9,12H,2,8,10-11H2,1H3.
What are the key properties of (4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
(4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate is sourced from PubChem (CID 11268166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).