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

C23H25F2NO3 — CID 71506137

IUPAC(1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one
SMILESC[C@H]1CCN2C(=O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2C1(F)F
InChIInChI=1S/C23H25F2NO3/c1-16-12-13-26-21(23(16,24)25)19(28-14-17-8-4-2-5-9-17)20(22(26)27)29-15-18-10-6-3-7-11-18/h2-11,16,19-21H,12-15H2,1H3/t16-,19+,20+,21+/m0/s1
InChIKeyBHSYXSNCCSCDCR-LLUDDFSJSA-N
MW401.45 g/mol
LogP4.04
Rot. Bonds6

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

(1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one (PubChem CID 71506137) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is (1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one.

Molecular Properties

Compound Name(1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one
PubChem CID71506137
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name(1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one
SMILESC[C@H]1CCN2C(=O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2C1(F)F
InChIInChI=1S/C23H25F2NO3/c1-16-12-13-26-21(23(16,24)25)19(28-14-17-8-4-2-5-9-17)20(22(26)27)29-15-18-10-6-3-7-11-18/h2-11,16,19-21H,12-15H2,1H3/t16-,19+,20+,21+/m0/s1
InChIKeyBHSYXSNCCSCDCR-LLUDDFSJSA-N
XLogP4.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(1R,2R,7R,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one
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(1S,2R,7S,8aS)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one
CID 71506138
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(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione
CID 24888608

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one?
The IUPAC name of (1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one (CID 71506137) is (1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one.
What is the SMILES notation for (1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one?
The canonical SMILES for (1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one is C[C@H]1CCN2C(=O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2C1(F)F.
What is the InChIKey of (1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one?
The InChIKey is BHSYXSNCCSCDCR-LLUDDFSJSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-16-12-13-26-21(23(16,24)25)19(28-14-17-8-4-2-5-9-17)20(22(26)27)29-15-18-10-6-3-7-11-18/h2-11,16,19-21H,12-15H2,1H3/t16-,19+,20+,21+/m0/s1.
What are the key properties of (1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one?
(1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one has a molecular weight of 401.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one is sourced from PubChem (CID 71506137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).