ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

C17H17F2NO3 — CID 11301669

IUPACethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(C)Cc3cc(F)c(F)cc3C2CC1=O
InChIInChI=1S/C17H17F2NO3/c1-3-23-17(22)12-8-20-9(2)4-10-5-13(18)14(19)6-11(10)15(20)7-16(12)21/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyHGMOTJTXURBMGX-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.67
Rot. Bonds2

About ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 11301669) has the molecular formula C17H17F2NO3 and a molecular weight of 321.32 g/mol. Its IUPAC name is ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
PubChem CID11301669
Molecular FormulaC17H17F2NO3
Molecular Weight321.32 g/mol
Exact Mass321.12
IUPAC Nameethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(C)Cc3cc(F)c(F)cc3C2CC1=O
InChIInChI=1S/C17H17F2NO3/c1-3-23-17(22)12-8-20-9(2)4-10-5-13(18)14(19)6-11(10)15(20)7-16(12)21/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyHGMOTJTXURBMGX-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate with MolForge

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Related Compounds

ethyl (12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
CID 1532002
ethyl 9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylate
CID 15518014
US10584134, Example 1-9
CID 68085254
12-Methyl-13-oxa-10-azatetracyclo[8.7.0.0{2,7}.0{11,15}]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione
CID 3637112
Ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate
CID 102267026
ethyl (12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
CID 1532003
Ethyl 9,10-difluoro-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 11427146
ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 21234939
Ethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate
CID 102481488
4-Methyl-5-oxa-1-azatetracyclo[8.8.0.0{2,7}.0{11,16}]octadeca-2(7),11(16),12,14-tetraen-6-one
CID 3733041
Methyl 1-ethyl-2-naphthalen-2-yl-4-oxo-2,3-dihydropyridine-5-carboxylate
CID 57175904
Ethyl 11-bromo-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 118251764

Frequently Asked Questions

What is the IUPAC name of ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (CID 11301669) is ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)C1=CN2C(C)Cc3cc(F)c(F)cc3C2CC1=O.
What is the InChIKey of ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is HGMOTJTXURBMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO3/c1-3-23-17(22)12-8-20-9(2)4-10-5-13(18)14(19)6-11(10)15(20)7-16(12)21/h5-6,8-9,15H,3-4,7H2,1-2H3.
What are the key properties of ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 321.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 11301669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).