2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C16H20FN3O3 — CID 54268571

IUPAC2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESNc1cc(F)cc(OCCn2c(O)c3c(c2O)CCCC3)c1N
InChIInChI=1S/C16H20FN3O3/c17-9-7-12(18)14(19)13(8-9)23-6-5-20-15(21)10-3-1-2-4-11(10)16(20)22/h7-8,21-22H,1-6,18-19H2
InChIKeyRINGOJFGKFPOFY-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.16
Rot. Bonds4

About 2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 54268571) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID54268571
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESNc1cc(F)cc(OCCn2c(O)c3c(c2O)CCCC3)c1N
InChIInChI=1S/C16H20FN3O3/c17-9-7-12(18)14(19)13(8-9)23-6-5-20-15(21)10-3-1-2-4-11(10)16(20)22/h7-8,21-22H,1-6,18-19H2
InChIKeyRINGOJFGKFPOFY-UHFFFAOYSA-N
XLogP2.16
TPSA106.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,3-Diamino-5-fluorophenoxy)ethyl]pyrrole-2,5-diol
CID 53767008
2-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90755399
2-[3-[4-[2-(2,2,3,3-Tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90769828
2-[3-[4-(4-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 90784410
3,4-Diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90831704
2-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90901251
2-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90908478
[1-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate
CID 90983127
2-[2-[4-[2-(2,2,2-Trifluoroethoxy)phenyl]piperazin-1-yl]ethyl]-4,7-dihydroisoindole-1,3-diol
CID 90999009
2-[3-[4-[2-(2,2,2-Trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol
CID 91003987
5-Fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91028383
2-[3-[4-[2-(2,2,2-Trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91049142

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 54268571) is 2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Nc1cc(F)cc(OCCn2c(O)c3c(c2O)CCCC3)c1N.
What is the InChIKey of 2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is RINGOJFGKFPOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c17-9-7-12(18)14(19)13(8-9)23-6-5-20-15(21)10-3-1-2-4-11(10)16(20)22/h7-8,21-22H,1-6,18-19H2.
What are the key properties of 2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 321.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 54268571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).