4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione

C22H21FN2O6 — CID 91209083

IUPAC4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione
SMILESCN1CC(C(=O)c2oc(C(=O)N3CCOCC3)cc2Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C22H21FN2O6/c1-24-12-16(19(27)22(24)29)18(26)20-14(10-13-2-4-15(23)5-3-13)11-17(31-20)21(28)25-6-8-30-9-7-25/h2-5,11,16H,6-10,12H2,1H3
InChIKeyJXXXVDPJZCSCTQ-UHFFFAOYSA-N
MW428.42 g/mol
LogP1.32
Rot. Bonds5

About 4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione

4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione (PubChem CID 91209083) has the molecular formula C22H21FN2O6 and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione
PubChem CID91209083
Molecular FormulaC22H21FN2O6
Molecular Weight428.42 g/mol
Exact Mass428.14
IUPAC Name4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione
SMILESCN1CC(C(=O)c2oc(C(=O)N3CCOCC3)cc2Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C22H21FN2O6/c1-24-12-16(19(27)22(24)29)18(26)20-14(10-13-2-4-15(23)5-3-13)11-17(31-20)21(28)25-6-8-30-9-7-25/h2-5,11,16H,6-10,12H2,1H3
InChIKeyJXXXVDPJZCSCTQ-UHFFFAOYSA-N
XLogP1.32
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione?
The IUPAC name of 4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione (CID 91209083) is 4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione is CN1CC(C(=O)c2oc(C(=O)N3CCOCC3)cc2Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of 4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione?
The InChIKey is JXXXVDPJZCSCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O6/c1-24-12-16(19(27)22(24)29)18(26)20-14(10-13-2-4-15(23)5-3-13)11-17(31-20)21(28)25-6-8-30-9-7-25/h2-5,11,16H,6-10,12H2,1H3.
What are the key properties of 4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione?
4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione has a molecular weight of 428.42 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)furan-2-carbonyl]-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 91209083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).