3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C18H20FN3O4 — CID 162689693

IUPAC3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(O)c3cc(F)c(N4CC5CC5C4)cc3C2O)C(=O)N1
InChIInChI=1S/C18H20FN3O4/c19-12-4-10-11(5-14(12)21-6-8-3-9(8)7-21)18(26)22(17(10)25)13-1-2-15(23)20-16(13)24/h4-5,8-9,13,17-18,25-26H,1-3,6-7H2,(H,20,23,24)
InChIKeySGEQSKQRZMQMTQ-UHFFFAOYSA-N
MW361.37 g/mol
LogP0.38
Rot. Bonds2

About 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 162689693) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID162689693
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(O)c3cc(F)c(N4CC5CC5C4)cc3C2O)C(=O)N1
InChIInChI=1S/C18H20FN3O4/c19-12-4-10-11(5-14(12)21-6-8-3-9(8)7-21)18(26)22(17(10)25)13-1-2-15(23)20-16(13)24/h4-5,8-9,13,17-18,25-26H,1-3,6-7H2,(H,20,23,24)
InChIKeySGEQSKQRZMQMTQ-UHFFFAOYSA-N
XLogP0.38
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 162689693) is 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2C(O)c3cc(F)c(N4CC5CC5C4)cc3C2O)C(=O)N1.
What is the InChIKey of 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SGEQSKQRZMQMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c19-12-4-10-11(5-14(12)21-6-8-3-9(8)7-21)18(26)22(17(10)25)13-1-2-15(23)20-16(13)24/h4-5,8-9,13,17-18,25-26H,1-3,6-7H2,(H,20,23,24).
What are the key properties of 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 361.37 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162689693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).