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

C20H17FN4O3 — CID 19430912

IUPAC2-[6-fluoro-3-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1cc2c(cc1F)nnn2-c1ccccc1O
InChIInChI=1S/C20H17FN4O3/c21-13-9-14-17(25(23-22-14)15-7-3-4-8-18(15)26)10-16(13)24-19(27)11-5-1-2-6-12(11)20(24)28/h3-4,7-12,26H,1-2,5-6H2
InChIKeyUZPMVXYPVBPGNX-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.94
Rot. Bonds2

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

2-[6-fluoro-3-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 19430912) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-[6-fluoro-3-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-fluoro-3-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID19430912
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name2-[6-fluoro-3-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1cc2c(cc1F)nnn2-c1ccccc1O
InChIInChI=1S/C20H17FN4O3/c21-13-9-14-17(25(23-22-14)15-7-3-4-8-18(15)26)10-16(13)24-19(27)11-5-1-2-6-12(11)20(24)28/h3-4,7-12,26H,1-2,5-6H2
InChIKeyUZPMVXYPVBPGNX-UHFFFAOYSA-N
XLogP2.94
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
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-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[6-fluoro-3-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 19430912) is 2-[6-fluoro-3-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[6-fluoro-3-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[6-fluoro-3-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1c1cc2c(cc1F)nnn2-c1ccccc1O.
What is the InChIKey of 2-[6-fluoro-3-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is UZPMVXYPVBPGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c21-13-9-14-17(25(23-22-14)15-7-3-4-8-18(15)26)10-16(13)24-19(27)11-5-1-2-6-12(11)20(24)28/h3-4,7-12,26H,1-2,5-6H2.
What are the key properties of 2-[6-fluoro-3-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[6-fluoro-3-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 380.38 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 19430912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).