2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate

C22H25F2N3O3 — CID 148916551

IUPAC2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCC(F)F)N1CCC2(CC[C@@H]([C@H]3c4ccccc4-c4cncn43)[C@H]2O)CC1
InChIInChI=1S/C22H25F2N3O3/c23-18(24)12-30-21(29)26-9-7-22(8-10-26)6-5-16(20(22)28)19-15-4-2-1-3-14(15)17-11-25-13-27(17)19/h1-4,11,13,16,18-20,28H,5-10,12H2/t16-,19+,20+/m0/s1
InChIKeyPJRDLYICLMMKMU-PWIZWCRZSA-N
MW417.46 g/mol
LogP3.71
Rot. Bonds3

About 2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate

2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 148916551) has the molecular formula C22H25F2N3O3 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID148916551
Molecular FormulaC22H25F2N3O3
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(OCC(F)F)N1CCC2(CC[C@@H]([C@H]3c4ccccc4-c4cncn43)[C@H]2O)CC1
InChIInChI=1S/C22H25F2N3O3/c23-18(24)12-30-21(29)26-9-7-22(8-10-26)6-5-16(20(22)28)19-15-4-2-1-3-14(15)17-11-25-13-27(17)19/h1-4,11,13,16,18-20,28H,5-10,12H2/t16-,19+,20+/m0/s1
InChIKeyPJRDLYICLMMKMU-PWIZWCRZSA-N
XLogP3.71
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate (CID 148916551) is 2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate is O=C(OCC(F)F)N1CCC2(CC[C@@H]([C@H]3c4ccccc4-c4cncn43)[C@H]2O)CC1.
What is the InChIKey of 2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is PJRDLYICLMMKMU-PWIZWCRZSA-N. The full InChI is InChI=1S/C22H25F2N3O3/c23-18(24)12-30-21(29)26-9-7-22(8-10-26)6-5-16(20(22)28)19-15-4-2-1-3-14(15)17-11-25-13-27(17)19/h1-4,11,13,16,18-20,28H,5-10,12H2/t16-,19+,20+/m0/s1.
What are the key properties of 2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate?
2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 148916551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).