3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

C27H28FN3O5 — CID 45202971

IUPAC3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)CC(CC(=O)N2CCCC(c3nc4ccccc4o3)C2)(c2ccccc2F)C1=O
InChIInChI=1S/C27H28FN3O5/c1-35-14-13-31-24(33)16-27(26(31)34,19-8-2-3-9-20(19)28)15-23(32)30-12-6-7-18(17-30)25-29-21-10-4-5-11-22(21)36-25/h2-5,8-11,18H,6-7,12-17H2,1H3
InChIKeyRUFKXBOPEYQAIM-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.41
Rot. Bonds7

About 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (PubChem CID 45202971) has the molecular formula C27H28FN3O5 and a molecular weight of 493.54 g/mol. Its IUPAC name is 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
PubChem CID45202971
Molecular FormulaC27H28FN3O5
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Name3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)CC(CC(=O)N2CCCC(c3nc4ccccc4o3)C2)(c2ccccc2F)C1=O
InChIInChI=1S/C27H28FN3O5/c1-35-14-13-31-24(33)16-27(26(31)34,19-8-2-3-9-20(19)28)15-23(32)30-12-6-7-18(17-30)25-29-21-10-4-5-11-22(21)36-25/h2-5,8-11,18H,6-7,12-17H2,1H3
InChIKeyRUFKXBOPEYQAIM-UHFFFAOYSA-N
XLogP3.41
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.41
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 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (CID 45202971) is 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is COCCN1C(=O)CC(CC(=O)N2CCCC(c3nc4ccccc4o3)C2)(c2ccccc2F)C1=O.
What is the InChIKey of 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The InChIKey is RUFKXBOPEYQAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5/c1-35-14-13-31-24(33)16-27(26(31)34,19-8-2-3-9-20(19)28)15-23(32)30-12-6-7-18(17-30)25-29-21-10-4-5-11-22(21)36-25/h2-5,8-11,18H,6-7,12-17H2,1H3.
What are the key properties of 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione has a molecular weight of 493.54 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45202971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).