9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C17H14F3NO5 — CID 118252085

IUPAC9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(F)(F)F)C2
InChIInChI=1S/C17H14F3NO5/c1-25-13-3-8-4-15(17(18,19)20)21-7-10(16(23)24)12(22)6-11(21)9(8)5-14(13)26-2/h3,5-7,15H,4H2,1-2H3,(H,23,24)
InChIKeyITWRLSZIKPMSJJ-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.89
Rot. Bonds3

About 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 118252085) has the molecular formula C17H14F3NO5 and a molecular weight of 369.30 g/mol. Its IUPAC name is 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID118252085
Molecular FormulaC17H14F3NO5
Molecular Weight369.30 g/mol
Exact Mass369.08
IUPAC Name9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(F)(F)F)C2
InChIInChI=1S/C17H14F3NO5/c1-25-13-3-8-4-15(17(18,19)20)21-7-10(16(23)24)12(22)6-11(21)9(8)5-14(13)26-2/h3,5-7,15H,4H2,1-2H3,(H,23,24)
InChIKeyITWRLSZIKPMSJJ-UHFFFAOYSA-N
XLogP2.89
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9,10-dimethoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251739
(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
6-tert-butyl-10-methoxy-9-(3-methylsulfonylpropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251799
6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 156689957
(6R)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;dihydrochloride
CID 161258201
9,10-dimethoxy-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251729
6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 144895159
6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142400981
10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 158838052
9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 154599847
9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 146535093
6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride
CID 142732991

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 118252085) is 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(F)(F)F)C2.
What is the InChIKey of 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is ITWRLSZIKPMSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO5/c1-25-13-3-8-4-15(17(18,19)20)21-7-10(16(23)24)12(22)6-11(21)9(8)5-14(13)26-2/h3,5-7,15H,4H2,1-2H3,(H,23,24).
What are the key properties of 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 369.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 118252085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).