1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole

C26H17FN2O2 — CID 141197900

IUPAC1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole
SMILESFc1ncccc1-c1cccc(C2(c3ccc4c(c3)OCO4)N=Cc3ccccc32)c1
InChIInChI=1S/C26H17FN2O2/c27-25-21(8-4-12-28-25)17-6-3-7-19(13-17)26(22-9-2-1-5-18(22)15-29-26)20-10-11-23-24(14-20)31-16-30-23/h1-15H,16H2
InChIKeyMMBBXCDZOZFYGZ-UHFFFAOYSA-N
MW408.43 g/mol
LogP5.34
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole

1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole (PubChem CID 141197900) has the molecular formula C26H17FN2O2 and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole
PubChem CID141197900
Molecular FormulaC26H17FN2O2
Molecular Weight408.43 g/mol
Exact Mass408.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole
SMILESFc1ncccc1-c1cccc(C2(c3ccc4c(c3)OCO4)N=Cc3ccccc32)c1
InChIInChI=1S/C26H17FN2O2/c27-25-21(8-4-12-28-25)17-6-3-7-19(13-17)26(22-9-2-1-5-18(22)15-29-26)20-10-11-23-24(14-20)31-16-30-23/h1-15H,16H2
InChIKeyMMBBXCDZOZFYGZ-UHFFFAOYSA-N
XLogP5.34
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.43
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-fluoro-3-pyridinyl)phenyl]-1-(4-methoxy-3-methylphenyl)isoindole
CID 68839150
3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine
CID 24874692
3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine
CID 68686087
3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine
CID 25154233
3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
CID 24875095
(4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine
CID 67349588
[[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
CID 87366014
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
CID 59596313
3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one
CID 12004355
2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
CID 89138384
2-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine
CID 133089697
3-(2-fluoro-3-pyridinyl)benzaldehyde
CID 165111787

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole (CID 141197900) is 1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole is Fc1ncccc1-c1cccc(C2(c3ccc4c(c3)OCO4)N=Cc3ccccc32)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole?
The InChIKey is MMBBXCDZOZFYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN2O2/c27-25-21(8-4-12-28-25)17-6-3-7-19(13-17)26(22-9-2-1-5-18(22)15-29-26)20-10-11-23-24(14-20)31-16-30-23/h1-15H,16H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole?
1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole has a molecular weight of 408.43 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole is sourced from PubChem (CID 141197900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).