4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid

C23H21F2N3O4 — CID 146515155

IUPAC4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid
SMILESCC(C)C1Cc2cc(-c3cnn(C(F)F)c3)c3c(c2-c2cc(=O)c(C(=O)O)cn21)CCO3
InChIInChI=1S/C23H21F2N3O4/c1-11(2)17-6-12-5-15(13-8-26-28(9-13)23(24)25)21-14(3-4-32-21)20(12)18-7-19(29)16(22(30)31)10-27(17)18/h5,7-11,17,23H,3-4,6H2,1-2H3,(H,30,31)
InChIKeyGIMASKVGISORJS-UHFFFAOYSA-N
MW441.43 g/mol
LogP4.16
Rot. Bonds4

About 4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid

4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid (PubChem CID 146515155) has the molecular formula C23H21F2N3O4 and a molecular weight of 441.43 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid.

Molecular Properties

Compound Name4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid
PubChem CID146515155
Molecular FormulaC23H21F2N3O4
Molecular Weight441.43 g/mol
Exact Mass441.15
IUPAC Name4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid
SMILESCC(C)C1Cc2cc(-c3cnn(C(F)F)c3)c3c(c2-c2cc(=O)c(C(=O)O)cn21)CCO3
InChIInChI=1S/C23H21F2N3O4/c1-11(2)17-6-12-5-15(13-8-26-28(9-13)23(24)25)21-14(3-4-32-21)20(12)18-7-19(29)16(22(30)31)10-27(17)18/h5,7-11,17,23H,3-4,6H2,1-2H3,(H,30,31)
InChIKeyGIMASKVGISORJS-UHFFFAOYSA-N
XLogP4.16
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid with MolForge

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Related Compounds

(7R)-4-[1-(difluoromethyl)pyrazol-4-yl]-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one
CID 163803085
4-[1-(difluoromethyl)pyrazol-4-yl]-2,2-dimethyl-11-oxo-7-propan-2-yl-6,7-dihydro-1H-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid
CID 146515201
10-acetyl-4-(1-cyclobutylpyrazol-4-yl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one
CID 163809690
(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
ethyl 5-hydroxy-12-oxo-8-propan-2-yl-2,3,7,8-tetrahydro-1H-chromeno[5,6-a]quinolizine-11-carboxylate
CID 162350248
9,10-dimethoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251739
10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 146440103
9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 146535093
(5S)-5-tert-butyl-12-methyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 153411344
2,3-dimethyl-10-oxo-6-propan-2-yl-5,6-dihydropyrido[2,1-f][1,6]naphthyridine-9-carboxylic acid
CID 138524484
2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 142624527
5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
CID 135290368

Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid?
The IUPAC name of 4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid (CID 146515155) is 4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid.
What is the SMILES notation for 4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid?
The canonical SMILES for 4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid is CC(C)C1Cc2cc(-c3cnn(C(F)F)c3)c3c(c2-c2cc(=O)c(C(=O)O)cn21)CCO3.
What is the InChIKey of 4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid?
The InChIKey is GIMASKVGISORJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4/c1-11(2)17-6-12-5-15(13-8-26-28(9-13)23(24)25)21-14(3-4-32-21)20(12)18-7-19(29)16(22(30)31)10-27(17)18/h5,7-11,17,23H,3-4,6H2,1-2H3,(H,30,31).
What are the key properties of 4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid?
4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid has a molecular weight of 441.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethyl)pyrazol-4-yl]-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid is sourced from PubChem (CID 146515155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).