1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione

C25H29FN2O3 — CID 5068513

IUPAC1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione
SMILESCOc1ccccc1CN1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c1-31-22-11-7-6-8-19(22)16-28-23(29)17-27(21-9-4-2-3-5-10-21)25(30)24(28)18-12-14-20(26)15-13-18/h6-8,11-15,21,24H,2-5,9-10,16-17H2,1H3
InChIKeyNROMNCZNHPRUEC-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.47
Rot. Bonds5

About 1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione

1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione (PubChem CID 5068513) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione
PubChem CID5068513
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione
SMILESCOc1ccccc1CN1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c1-31-22-11-7-6-8-19(22)16-28-23(29)17-27(21-9-4-2-3-5-10-21)25(30)24(28)18-12-14-20(26)15-13-18/h6-8,11-15,21,24H,2-5,9-10,16-17H2,1H3
InChIKeyNROMNCZNHPRUEC-UHFFFAOYSA-N
XLogP4.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione (CID 5068513) is 1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione is COc1ccccc1CN1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccc(F)cc1.
What is the InChIKey of 1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione?
The InChIKey is NROMNCZNHPRUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-31-22-11-7-6-8-19(22)16-28-23(29)17-27(21-9-4-2-3-5-10-21)25(30)24(28)18-12-14-20(26)15-13-18/h6-8,11-15,21,24H,2-5,9-10,16-17H2,1H3.
What are the key properties of 1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione?
1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione has a molecular weight of 424.52 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(4-fluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 5068513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).