(1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one

C23H25F2NO4 — CID 71505942

IUPAC(1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one
SMILESC[C@H]1CCN2C(=O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@]2(O)C1(F)F
InChIInChI=1S/C23H25F2NO4/c1-16-12-13-26-21(27)19(29-14-17-8-4-2-5-9-17)20(23(26,28)22(16,24)25)30-15-18-10-6-3-7-11-18/h2-11,16,19-20,28H,12-15H2,1H3/t16-,19+,20+,23+/m0/s1
InChIKeyGLYDBGQQZKFQIP-FDSZKQNJSA-N
MW417.45 g/mol
LogP3.36
Rot. Bonds6

About (1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one

(1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one (PubChem CID 71505942) has the molecular formula C23H25F2NO4 and a molecular weight of 417.45 g/mol. Its IUPAC name is (1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one
PubChem CID71505942
Molecular FormulaC23H25F2NO4
Molecular Weight417.45 g/mol
Exact Mass417.18
IUPAC Name(1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one
SMILESC[C@H]1CCN2C(=O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@]2(O)C1(F)F
InChIInChI=1S/C23H25F2NO4/c1-16-12-13-26-21(27)19(29-14-17-8-4-2-5-9-17)20(23(26,28)22(16,24)25)30-15-18-10-6-3-7-11-18/h2-11,16,19-20,28H,12-15H2,1H3/t16-,19+,20+,23+/m0/s1
InChIKeyGLYDBGQQZKFQIP-FDSZKQNJSA-N
XLogP3.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one with MolForge

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Related Compounds

(1S,2R,6R,8R)-7,7-difluoro-6-methyl-1,2-bis(phenylmethoxy)-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one
CID 71505448
(1R,2R,6R,8R)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one
CID 71505798
(1R,2R,7R,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one
CID 71505941
(1R,2R,6S,8S)-7,7-difluoro-8-hydroxy-6-methyl-1,2-bis(phenylmethoxy)-1,2,5,6-tetrahydropyrrolizin-3-one
CID 71505944
(1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one
CID 71506137
(1S,2R,7S,8aS)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one
CID 71506138
[(1S,6R,7S,8R,8aR)-6-fluoro-7-hydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 134934779
(3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one
CID 139095353
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 57961342
(2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-hydroxyethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 57961345
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 57961378
(2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 57961381

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one?
The IUPAC name of (1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one (CID 71505942) is (1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one.
What is the SMILES notation for (1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one?
The canonical SMILES for (1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one is C[C@H]1CCN2C(=O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@]2(O)C1(F)F.
What is the InChIKey of (1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one?
The InChIKey is GLYDBGQQZKFQIP-FDSZKQNJSA-N. The full InChI is InChI=1S/C23H25F2NO4/c1-16-12-13-26-21(27)19(29-14-17-8-4-2-5-9-17)20(23(26,28)22(16,24)25)30-15-18-10-6-3-7-11-18/h2-11,16,19-20,28H,12-15H2,1H3/t16-,19+,20+,23+/m0/s1.
What are the key properties of (1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one?
(1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one has a molecular weight of 417.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one is sourced from PubChem (CID 71505942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).