4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione

C21H29FN2O2 — CID 3292139

IUPAC4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione
SMILESCCC(C)N1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccc(F)cc1
InChIInChI=1S/C21H29FN2O2/c1-3-15(2)24-19(25)14-23(18-8-6-4-5-7-9-18)21(26)20(24)16-10-12-17(22)13-11-16/h10-13,15,18,20H,3-9,14H2,1-2H3
InChIKeyBCMMEPKJGMEDHD-UHFFFAOYSA-N
MW360.47 g/mol
LogP4.06
Rot. Bonds4

About 4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione

4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione (PubChem CID 3292139) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione
PubChem CID3292139
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione
SMILESCCC(C)N1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccc(F)cc1
InChIInChI=1S/C21H29FN2O2/c1-3-15(2)24-19(25)14-23(18-8-6-4-5-7-9-18)21(26)20(24)16-10-12-17(22)13-11-16/h10-13,15,18,20H,3-9,14H2,1-2H3
InChIKeyBCMMEPKJGMEDHD-UHFFFAOYSA-N
XLogP4.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione?
The IUPAC name of 4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione (CID 3292139) is 4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione.
What is the SMILES notation for 4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione?
The canonical SMILES for 4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione is CCC(C)N1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccc(F)cc1.
What is the InChIKey of 4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione?
The InChIKey is BCMMEPKJGMEDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O2/c1-3-15(2)24-19(25)14-23(18-8-6-4-5-7-9-18)21(26)20(24)16-10-12-17(22)13-11-16/h10-13,15,18,20H,3-9,14H2,1-2H3.
What are the key properties of 4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione?
4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione has a molecular weight of 360.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-cycloheptyl-3-(4-fluorophenyl)piperazine-2,5-dione is sourced from PubChem (CID 3292139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).