9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C19H19F2NO5 — CID 118251694

IUPAC9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCCC1Cc2cc(OCC(F)F)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C19H19F2NO5/c1-3-11-4-10-5-17(27-9-18(20)21)16(26-2)6-12(10)14-7-15(23)13(19(24)25)8-22(11)14/h5-8,11,18H,3-4,9H2,1-2H3,(H,24,25)
InChIKeyRXPGGSWAEXBXNH-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.37
Rot. Bonds6

About 9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 118251694) has the molecular formula C19H19F2NO5 and a molecular weight of 379.36 g/mol. Its IUPAC name is 9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID118251694
Molecular FormulaC19H19F2NO5
Molecular Weight379.36 g/mol
Exact Mass379.12
IUPAC Name9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCCC1Cc2cc(OCC(F)F)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C19H19F2NO5/c1-3-11-4-10-5-17(27-9-18(20)21)16(26-2)6-12(10)14-7-15(23)13(19(24)25)8-22(11)14/h5-8,11,18H,3-4,9H2,1-2H3,(H,24,25)
InChIKeyRXPGGSWAEXBXNH-UHFFFAOYSA-N
XLogP3.37
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 118251694) is 9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is CCC1Cc2cc(OCC(F)F)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is RXPGGSWAEXBXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO5/c1-3-11-4-10-5-17(27-9-18(20)21)16(26-2)6-12(10)14-7-15(23)13(19(24)25)8-22(11)14/h5-8,11,18H,3-4,9H2,1-2H3,(H,24,25).
What are the key properties of 9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 379.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 118251694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).