(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol

C17H21N3O3S — CID 129283212

IUPAC(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol
SMILESCS(=O)(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)CC1
InChIInChI=1S/C17H21N3O3S/c1-24(22,23)19-8-6-14(16(21)7-9-19)17-13-5-3-2-4-12(13)15-10-18-11-20(15)17/h2-5,10-11,14,16-17,21H,6-9H2,1H3/t14-,16-,17-/m1/s1
InChIKeyIVRVASMBMOHIDY-DJIMGWMZSA-N
MW347.44 g/mol
LogP1.49
Rot. Bonds2

About (4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol

(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol (PubChem CID 129283212) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol.

Molecular Properties

Compound Name(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol
PubChem CID129283212
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol
SMILESCS(=O)(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)CC1
InChIInChI=1S/C17H21N3O3S/c1-24(22,23)19-8-6-14(16(21)7-9-19)17-13-5-3-2-4-12(13)15-10-18-11-20(15)17/h2-5,10-11,14,16-17,21H,6-9H2,1H3/t14-,16-,17-/m1/s1
InChIKeyIVRVASMBMOHIDY-DJIMGWMZSA-N
XLogP1.49
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol?
The IUPAC name of (4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol (CID 129283212) is (4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol.
What is the SMILES notation for (4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol?
The canonical SMILES for (4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol is CS(=O)(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)CC1.
What is the InChIKey of (4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol?
The InChIKey is IVRVASMBMOHIDY-DJIMGWMZSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-24(22,23)19-8-6-14(16(21)7-9-19)17-13-5-3-2-4-12(13)15-10-18-11-20(15)17/h2-5,10-11,14,16-17,21H,6-9H2,1H3/t14-,16-,17-/m1/s1.
What are the key properties of (4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol?
(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol has a molecular weight of 347.44 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol is sourced from PubChem (CID 129283212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).