(2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol

C18H19FN2O2 — CID 129296931

IUPAC(2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol
SMILESO[C@H]1[C@H]([C@@H]2c3ccc(F)cc3-c3cncn32)CC12CCOCC2
InChIInChI=1S/C18H19FN2O2/c19-11-1-2-12-13(7-11)15-9-20-10-21(15)16(12)14-8-18(17(14)22)3-5-23-6-4-18/h1-2,7,9-10,14,16-17,22H,3-6,8H2/t14-,16-,17-/m0/s1
InChIKeyYCBNCRDQZDMGTC-XIRDDKMYSA-N
MW314.36 g/mol
LogP2.77
Rot. Bonds1

About (2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol

(2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol (PubChem CID 129296931) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol
PubChem CID129296931
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name(2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol
SMILESO[C@H]1[C@H]([C@@H]2c3ccc(F)cc3-c3cncn32)CC12CCOCC2
InChIInChI=1S/C18H19FN2O2/c19-11-1-2-12-13(7-11)15-9-20-10-21(15)16(12)14-8-18(17(14)22)3-5-23-6-4-18/h1-2,7,9-10,14,16-17,22H,3-6,8H2/t14-,16-,17-/m0/s1
InChIKeyYCBNCRDQZDMGTC-XIRDDKMYSA-N
XLogP2.77
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol?
The IUPAC name of (2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol (CID 129296931) is (2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol.
What is the SMILES notation for (2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol?
The canonical SMILES for (2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol is O[C@H]1[C@H]([C@@H]2c3ccc(F)cc3-c3cncn32)CC12CCOCC2.
What is the InChIKey of (2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol?
The InChIKey is YCBNCRDQZDMGTC-XIRDDKMYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c19-11-1-2-12-13(7-11)15-9-20-10-21(15)16(12)14-8-18(17(14)22)3-5-23-6-4-18/h1-2,7,9-10,14,16-17,22H,3-6,8H2/t14-,16-,17-/m0/s1.
What are the key properties of (2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol?
(2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol has a molecular weight of 314.36 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol is sourced from PubChem (CID 129296931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).