ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

C19H20F3NO5 — CID 118252122

IUPACethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(CC1=O)c1cc(OC)c(OC)cc1CC2C(F)(F)F
InChIInChI=1S/C19H20F3NO5/c1-4-28-18(25)12-9-23-13(8-14(12)24)11-7-16(27-3)15(26-2)5-10(11)6-17(23)19(20,21)22/h5,7,9,13,17H,4,6,8H2,1-3H3
InChIKeyRZUHERFMOAJVMY-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.95
Rot. Bonds4

About ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 118252122) has the molecular formula C19H20F3NO5 and a molecular weight of 399.37 g/mol. Its IUPAC name is ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
PubChem CID118252122
Molecular FormulaC19H20F3NO5
Molecular Weight399.37 g/mol
Exact Mass399.13
IUPAC Nameethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(CC1=O)c1cc(OC)c(OC)cc1CC2C(F)(F)F
InChIInChI=1S/C19H20F3NO5/c1-4-28-18(25)12-9-23-13(8-14(12)24)11-7-16(27-3)15(26-2)5-10(11)6-17(23)19(20,21)22/h5,7,9,13,17H,4,6,8H2,1-3H3
InChIKeyRZUHERFMOAJVMY-UHFFFAOYSA-N
XLogP2.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (CID 118252122) is ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)C1=CN2C(CC1=O)c1cc(OC)c(OC)cc1CC2C(F)(F)F.
What is the InChIKey of ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is RZUHERFMOAJVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO5/c1-4-28-18(25)12-9-23-13(8-14(12)24)11-7-16(27-3)15(26-2)5-10(11)6-17(23)19(20,21)22/h5,7,9,13,17H,4,6,8H2,1-3H3.
What are the key properties of ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 399.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 118252122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).