2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H18ClFN2O3 — CID 86265391

IUPAC2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(Cc1c(F)cccc1Cl)N1CC(N2C(=O)C3CC=CCC3C2=O)C1
InChIInChI=1S/C19H18ClFN2O3/c20-15-6-3-7-16(21)14(15)8-17(24)22-9-11(10-22)23-18(25)12-4-1-2-5-13(12)19(23)26/h1-3,6-7,11-13H,4-5,8-10H2
InChIKeyUUTHSYYCOBTWBU-UHFFFAOYSA-N
MW376.82 g/mol
LogP2.18
Rot. Bonds3

About 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 86265391) has the molecular formula C19H18ClFN2O3 and a molecular weight of 376.82 g/mol. Its IUPAC name is 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID86265391
Molecular FormulaC19H18ClFN2O3
Molecular Weight376.82 g/mol
Exact Mass376.10
IUPAC Name2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(Cc1c(F)cccc1Cl)N1CC(N2C(=O)C3CC=CCC3C2=O)C1
InChIInChI=1S/C19H18ClFN2O3/c20-15-6-3-7-16(21)14(15)8-17(24)22-9-11(10-22)23-18(25)12-4-1-2-5-13(12)19(23)26/h1-3,6-7,11-13H,4-5,8-10H2
InChIKeyUUTHSYYCOBTWBU-UHFFFAOYSA-N
XLogP2.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 86265391) is 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(Cc1c(F)cccc1Cl)N1CC(N2C(=O)C3CC=CCC3C2=O)C1.
What is the InChIKey of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UUTHSYYCOBTWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3/c20-15-6-3-7-16(21)14(15)8-17(24)22-9-11(10-22)23-18(25)12-4-1-2-5-13(12)19(23)26/h1-3,6-7,11-13H,4-5,8-10H2.
What are the key properties of 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 376.82 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-chloro-6-fluorophenyl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 86265391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).