ethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

C17H18BrNO3 — CID 118251764

IUPACethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(C)Cc3cccc(Br)c3C2CC1=O
InChIInChI=1S/C17H18BrNO3/c1-3-22-17(21)12-9-19-10(2)7-11-5-4-6-13(18)16(11)14(19)8-15(12)20/h4-6,9-10,14H,3,7-8H2,1-2H3
InChIKeyPFLVZAUPTGOKKV-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.16
Rot. Bonds2

About ethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

ethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 118251764) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is ethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
PubChem CID118251764
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Nameethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(C)Cc3cccc(Br)c3C2CC1=O
InChIInChI=1S/C17H18BrNO3/c1-3-22-17(21)12-9-19-10(2)7-11-5-4-6-13(18)16(11)14(19)8-15(12)20/h4-6,9-10,14H,3,7-8H2,1-2H3
InChIKeyPFLVZAUPTGOKKV-UHFFFAOYSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (CID 118251764) is ethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)C1=CN2C(C)Cc3cccc(Br)c3C2CC1=O.
What is the InChIKey of ethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is PFLVZAUPTGOKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-3-22-17(21)12-9-19-10(2)7-11-5-4-6-13(18)16(11)14(19)8-15(12)20/h4-6,9-10,14H,3,7-8H2,1-2H3.
What are the key properties of ethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
ethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 364.24 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 118251764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).