2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one

C16H14FNO3 — CID 45484388

IUPAC2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one
SMILESC[C@H](c1ccc(F)cc1)N1Cc2ccc(O)c(O)c2C1=O
InChIInChI=1S/C16H14FNO3/c1-9(10-2-5-12(17)6-3-10)18-8-11-4-7-13(19)15(20)14(11)16(18)21/h2-7,9,19-20H,8H2,1H3/t9-/m1/s1
InChIKeyJZZNHBULSIGYTO-SECBINFHSA-N
MW287.29 g/mol
LogP2.95
Rot. Bonds2

About 2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one

2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one (PubChem CID 45484388) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one
PubChem CID45484388
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one
SMILESC[C@H](c1ccc(F)cc1)N1Cc2ccc(O)c(O)c2C1=O
InChIInChI=1S/C16H14FNO3/c1-9(10-2-5-12(17)6-3-10)18-8-11-4-7-13(19)15(20)14(11)16(18)21/h2-7,9,19-20H,8H2,1H3/t9-/m1/s1
InChIKeyJZZNHBULSIGYTO-SECBINFHSA-N
XLogP2.95
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one (CID 45484388) is 2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one is C[C@H](c1ccc(F)cc1)N1Cc2ccc(O)c(O)c2C1=O.
What is the InChIKey of 2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one?
The InChIKey is JZZNHBULSIGYTO-SECBINFHSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-9(10-2-5-12(17)6-3-10)18-8-11-4-7-13(19)15(20)14(11)16(18)21/h2-7,9,19-20H,8H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one?
2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one has a molecular weight of 287.29 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-fluorophenyl)ethyl]-6,7-dihydroxy-3H-isoindol-1-one is sourced from PubChem (CID 45484388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).