6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one

C19H18FNO2 — CID 171097845

IUPAC6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(C3CCOCC3)c(-c3ccc(F)cc3)cc21
InChIInChI=1S/C19H18FNO2/c20-15-3-1-12(2-4-15)17-10-18-14(11-21-19(18)22)9-16(17)13-5-7-23-8-6-13/h1-4,9-10,13H,5-8,11H2,(H,21,22)
InChIKeyYMUDJCQRKZPWFV-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.63
Rot. Bonds2

About 6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one

6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one (PubChem CID 171097845) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one
PubChem CID171097845
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(C3CCOCC3)c(-c3ccc(F)cc3)cc21
InChIInChI=1S/C19H18FNO2/c20-15-3-1-12(2-4-15)17-10-18-14(11-21-19(18)22)9-16(17)13-5-7-23-8-6-13/h1-4,9-10,13H,5-8,11H2,(H,21,22)
InChIKeyYMUDJCQRKZPWFV-UHFFFAOYSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one (CID 171097845) is 6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one is O=C1NCc2cc(C3CCOCC3)c(-c3ccc(F)cc3)cc21.
What is the InChIKey of 6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is YMUDJCQRKZPWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c20-15-3-1-12(2-4-15)17-10-18-14(11-21-19(18)22)9-16(17)13-5-7-23-8-6-13/h1-4,9-10,13H,5-8,11H2,(H,21,22).
What are the key properties of 6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one?
6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 311.36 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-5-(oxan-4-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 171097845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).