12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid

C24H26F2N2O4 — CID 139336213

IUPAC12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)CC1Cc2c(cc(N3CC(F)(F)C3)c3c2CCO3)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H26F2N2O4/c1-23(2,3)9-13-6-15-14-4-5-32-21(14)19(27-11-24(25,26)12-27)7-16(15)18-8-20(29)17(22(30)31)10-28(13)18/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,30,31)
InChIKeyOTNIORRTBQCLSE-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.14
Rot. Bonds3

About 12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid

12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid (PubChem CID 139336213) has the molecular formula C24H26F2N2O4 and a molecular weight of 444.48 g/mol. Its IUPAC name is 12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid.

Molecular Properties

Compound Name12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
PubChem CID139336213
Molecular FormulaC24H26F2N2O4
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)CC1Cc2c(cc(N3CC(F)(F)C3)c3c2CCO3)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H26F2N2O4/c1-23(2,3)9-13-6-15-14-4-5-32-21(14)19(27-11-24(25,26)12-27)7-16(15)18-8-20(29)17(22(30)31)10-28(13)18/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,30,31)
InChIKeyOTNIORRTBQCLSE-UHFFFAOYSA-N
XLogP4.14
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid with MolForge

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Related Compounds

5-tert-butyl-9-oxo-12-pyrrolidin-1-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139336179
(5S)-5-tert-butyl-12-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328902
(5S)-5-tert-butyl-12-methyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 153411344
(5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328741
(2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one
CID 162101210
(5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328891
(5S)-5-tert-butyl-9-oxo-12-(1H-pyrazol-5-yl)-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328975
(6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
CID 153411345
2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 142624527
(6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
CID 139342123
(7S)-4-(2-cyclopropylethoxy)-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid
CID 146515219
(5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139336149

Frequently Asked Questions

What is the IUPAC name of 12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The IUPAC name of 12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid (CID 139336213) is 12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid.
What is the SMILES notation for 12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The canonical SMILES for 12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid is CC(C)(C)CC1Cc2c(cc(N3CC(F)(F)C3)c3c2CCO3)-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The InChIKey is OTNIORRTBQCLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O4/c1-23(2,3)9-13-6-15-14-4-5-32-21(14)19(27-11-24(25,26)12-27)7-16(15)18-8-20(29)17(22(30)31)10-28(13)18/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,30,31).
What are the key properties of 12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid has a molecular weight of 444.48 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid is sourced from PubChem (CID 139336213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).