1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C22H28FN3O2 — CID 110543967

IUPAC1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(C3CCCCCC3)C2=O)CC1
InChIInChI=1S/C22H28FN3O2/c1-24-12-14-25(15-13-24)20-19(16-8-10-17(23)11-9-16)21(27)26(22(20)28)18-6-4-2-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3
InChIKeyMXJMGBZMNJPPKS-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.88
Rot. Bonds3

About 1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110543967) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110543967
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(C3CCCCCC3)C2=O)CC1
InChIInChI=1S/C22H28FN3O2/c1-24-12-14-25(15-13-24)20-19(16-8-10-17(23)11-9-16)21(27)26(22(20)28)18-6-4-2-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3
InChIKeyMXJMGBZMNJPPKS-UHFFFAOYSA-N
XLogP2.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110543967) is 1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is CN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(C3CCCCCC3)C2=O)CC1.
What is the InChIKey of 1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is MXJMGBZMNJPPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-24-12-14-25(15-13-24)20-19(16-8-10-17(23)11-9-16)21(27)26(22(20)28)18-6-4-2-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3.
What are the key properties of 1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 385.48 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110543967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).