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

C9H13F2NO2 — CID 42645428

IUPAC(7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one
SMILESC[C@@H]1CCN2C(=O)CC[C@]2(O)C1(F)F
InChIInChI=1S/C9H13F2NO2/c1-6-3-5-12-7(13)2-4-8(12,14)9(6,10)11/h6,14H,2-5H2,1H3/t6-,8+/m1/s1
InChIKeyGRCXXTBMDMOVPT-SVRRBLITSA-N
MW205.20 g/mol
LogP0.97
Rot. Bonds

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

(7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one (PubChem CID 42645428) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is (7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one
PubChem CID42645428
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name(7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one
SMILESC[C@@H]1CCN2C(=O)CC[C@]2(O)C1(F)F
InChIInChI=1S/C9H13F2NO2/c1-6-3-5-12-7(13)2-4-8(12,14)9(6,10)11/h6,14H,2-5H2,1H3/t6-,8+/m1/s1
InChIKeyGRCXXTBMDMOVPT-SVRRBLITSA-N
XLogP0.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

7,7,8,8-Tetrafluoro-8a-hydroxy-6-methyl-1,2,5,6-tetrahydroindolizin-3-one
CID 135019632
(6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one
CID 135019765
8a-Hydroxy-1-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one
CID 85741807
(8R,8aR)-8a-hydroxy-8-methyl-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 101002229
8a-hydroxy-8-methylhexahydro-3(2H)-indolizinone
CID 10855904
(8S,8aS)-8a-hydroxy-8-methyl-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 101002230
8a-Hydroxy-8-(2-oxopropyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 102439849
8a-Hydroxy-1-(2-oxopropyl)-1,2,3,6,7,8-hexahydroindolizin-5-one
CID 102439855

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one?
The IUPAC name of (7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one (CID 42645428) is (7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one.
What is the SMILES notation for (7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one?
The canonical SMILES for (7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one is C[C@@H]1CCN2C(=O)CC[C@]2(O)C1(F)F.
What is the InChIKey of (7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one?
The InChIKey is GRCXXTBMDMOVPT-SVRRBLITSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-6-3-5-12-7(13)2-4-8(12,14)9(6,10)11/h6,14H,2-5H2,1H3/t6-,8+/m1/s1.
What are the key properties of (7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one?
(7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one has a molecular weight of 205.20 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one is sourced from PubChem (CID 42645428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).