3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde

C19H24FN3O5 — CID 155212809

IUPAC3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
SMILESO=CC1C2CN(c3cc4c(cc3F)C(O)N(C3CCC(O)NC3O)C4O)CC12
InChIInChI=1S/C19H24FN3O5/c20-13-3-8-9(4-15(13)22-5-10-11(6-22)12(10)7-24)19(28)23(18(8)27)14-1-2-16(25)21-17(14)26/h3-4,7,10-12,14,16-19,21,25-28H,1-2,5-6H2
InChIKeyYSPZOIWBIMTEIE-UHFFFAOYSA-N
MW393.42 g/mol
LogP-0.61
Rot. Bonds3

About 3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde

3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde (PubChem CID 155212809) has the molecular formula C19H24FN3O5 and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde.

Molecular Properties

Compound Name3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
PubChem CID155212809
Molecular FormulaC19H24FN3O5
Molecular Weight393.42 g/mol
Exact Mass393.17
IUPAC Name3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
SMILESO=CC1C2CN(c3cc4c(cc3F)C(O)N(C3CCC(O)NC3O)C4O)CC12
InChIInChI=1S/C19H24FN3O5/c20-13-3-8-9(4-15(13)22-5-10-11(6-22)12(10)7-24)19(28)23(18(8)27)14-1-2-16(25)21-17(14)26/h3-4,7,10-12,14,16-19,21,25-28H,1-2,5-6H2
InChIKeyYSPZOIWBIMTEIE-UHFFFAOYSA-N
XLogP-0.61
TPSA116.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
The IUPAC name of 3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde (CID 155212809) is 3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde.
What is the SMILES notation for 3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
The canonical SMILES for 3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde is O=CC1C2CN(c3cc4c(cc3F)C(O)N(C3CCC(O)NC3O)C4O)CC12.
What is the InChIKey of 3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
The InChIKey is YSPZOIWBIMTEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O5/c20-13-3-8-9(4-15(13)22-5-10-11(6-22)12(10)7-24)19(28)23(18(8)27)14-1-2-16(25)21-17(14)26/h3-4,7,10-12,14,16-19,21,25-28H,1-2,5-6H2.
What are the key properties of 3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde has a molecular weight of 393.42 g/mol, XLogP of -0.61, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde is sourced from PubChem (CID 155212809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).