2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H19FN4O3 — CID 19430915

IUPAC2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(-n2nnc3cc(F)c(N4C(=O)C5CCCCC5C4=O)cc32)cc1
InChIInChI=1S/C21H19FN4O3/c1-29-13-8-6-12(7-9-13)26-19-11-18(16(22)10-17(19)23-24-26)25-20(27)14-4-2-3-5-15(14)21(25)28/h6-11,14-15H,2-5H2,1H3
InChIKeyBUIJBFNCJSNJTD-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.25
Rot. Bonds3

About 2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 19430915) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID19430915
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(-n2nnc3cc(F)c(N4C(=O)C5CCCCC5C4=O)cc32)cc1
InChIInChI=1S/C21H19FN4O3/c1-29-13-8-6-12(7-9-13)26-19-11-18(16(22)10-17(19)23-24-26)25-20(27)14-4-2-3-5-15(14)21(25)28/h6-11,14-15H,2-5H2,1H3
InChIKeyBUIJBFNCJSNJTD-UHFFFAOYSA-N
XLogP3.25
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 19430915) is 2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccc(-n2nnc3cc(F)c(N4C(=O)C5CCCCC5C4=O)cc32)cc1.
What is the InChIKey of 2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is BUIJBFNCJSNJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-29-13-8-6-12(7-9-13)26-19-11-18(16(22)10-17(19)23-24-26)25-20(27)14-4-2-3-5-15(14)21(25)28/h6-11,14-15H,2-5H2,1H3.
What are the key properties of 2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 394.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 19430915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).