5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride

C25H18ClFN2O3 — CID 139827024

IUPAC5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride
SMILESCl.O=C1c2cc3cc4c(cc3c(-c3ccc(F)cc3)c2CN1Cc1ccncc1)OCO4
InChIInChI=1S/C25H17FN2O3.ClH/c26-18-3-1-16(2-4-18)24-19-11-23-22(30-14-31-23)10-17(19)9-20-21(24)13-28(25(20)29)12-15-5-7-27-8-6-15;/h1-11H,12-14H2;1H
InChIKeyCMBVKTKAPGWUIO-UHFFFAOYSA-N
MW448.88 g/mol
LogP5.35
Rot. Bonds3

About 5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride

5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride (PubChem CID 139827024) has the molecular formula C25H18ClFN2O3 and a molecular weight of 448.88 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride
PubChem CID139827024
Molecular FormulaC25H18ClFN2O3
Molecular Weight448.88 g/mol
Exact Mass448.10
IUPAC Name5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride
SMILESCl.O=C1c2cc3cc4c(cc3c(-c3ccc(F)cc3)c2CN1Cc1ccncc1)OCO4
InChIInChI=1S/C25H17FN2O3.ClH/c26-18-3-1-16(2-4-18)24-19-11-23-22(30-14-31-23)10-17(19)9-20-21(24)13-28(25(20)29)12-15-5-7-27-8-6-15;/h1-11H,12-14H2;1H
InChIKeyCMBVKTKAPGWUIO-UHFFFAOYSA-N
XLogP5.35
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride?
The IUPAC name of 5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride (CID 139827024) is 5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride.
What is the SMILES notation for 5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride?
The canonical SMILES for 5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride is Cl.O=C1c2cc3cc4c(cc3c(-c3ccc(F)cc3)c2CN1Cc1ccncc1)OCO4.
What is the InChIKey of 5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride?
The InChIKey is CMBVKTKAPGWUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O3.ClH/c26-18-3-1-16(2-4-18)24-19-11-23-22(30-14-31-23)10-17(19)9-20-21(24)13-28(25(20)29)12-15-5-7-27-8-6-15;/h1-11H,12-14H2;1H.
What are the key properties of 5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride?
5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride has a molecular weight of 448.88 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride is sourced from PubChem (CID 139827024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).