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

C19H21F2N3O3S — CID 137387584

IUPAC(2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
SMILESO=S(=O)(C(F)F)N1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@H]2O
InChIInChI=1S/C19H21F2N3O3S/c20-18(21)28(26,27)23-7-5-19(6-8-23)9-14(17(19)25)16-13-4-2-1-3-12(13)15-10-22-11-24(15)16/h1-4,10-11,14,16-18,25H,5-9H2/t14-,16+,17+/m0/s1
InChIKeyYWFDVRSEUFHKKZ-USXIJHARSA-N
MW409.46 g/mol
LogP2.47
Rot. Bonds3

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

(2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol (PubChem CID 137387584) has the molecular formula C19H21F2N3O3S and a molecular weight of 409.46 g/mol. Its IUPAC name is (2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol.

Molecular Properties

Compound Name(2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
PubChem CID137387584
Molecular FormulaC19H21F2N3O3S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name(2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
SMILESO=S(=O)(C(F)F)N1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@H]2O
InChIInChI=1S/C19H21F2N3O3S/c20-18(21)28(26,27)23-7-5-19(6-8-23)9-14(17(19)25)16-13-4-2-1-3-12(13)15-10-22-11-24(15)16/h1-4,10-11,14,16-18,25H,5-9H2/t14-,16+,17+/m0/s1
InChIKeyYWFDVRSEUFHKKZ-USXIJHARSA-N
XLogP2.47
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide;(2R,3S)-3-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide
CID 157198361
(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide
CID 129296451
(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 129296784
7-(aminomethylsulfonyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-azaspiro[3.5]nonan-3-ol
CID 137387019
(2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol
CID 137387032
(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 137406140
4-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-sulfonamide
CID 137373726
(2R,3R)-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-oxaspiro[3.5]nonan-3-ol
CID 137405685
(3S,4S)-8-ethylsulfonyl-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decan-4-ol
CID 129296708
(6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 137405962
1-[4-[(2S,3R)-3-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-azaspiro[3.5]nonane-7-carbonyl]piperidin-1-yl]ethanone
CID 146484752
N-[1-[(2S,3R)-3-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-azaspiro[3.5]nonan-7-yl]-1-oxopropan-2-yl]formamide
CID 146484747

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol?
The IUPAC name of (2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol (CID 137387584) is (2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol.
What is the SMILES notation for (2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol?
The canonical SMILES for (2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol is O=S(=O)(C(F)F)N1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@H]2O.
What is the InChIKey of (2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol?
The InChIKey is YWFDVRSEUFHKKZ-USXIJHARSA-N. The full InChI is InChI=1S/C19H21F2N3O3S/c20-18(21)28(26,27)23-7-5-19(6-8-23)9-14(17(19)25)16-13-4-2-1-3-12(13)15-10-22-11-24(15)16/h1-4,10-11,14,16-18,25H,5-9H2/t14-,16+,17+/m0/s1.
What are the key properties of (2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol?
(2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol has a molecular weight of 409.46 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol is sourced from PubChem (CID 137387584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).