(2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide

C23H32FN3O3 — CID 95067134

IUPAC(2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCCCC1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C23H32FN3O3/c1-2-20(21(28)25-19-8-6-4-3-5-7-9-19)27-15-14-26(22(29)23(27)30)16-17-10-12-18(24)13-11-17/h10-13,19-20H,2-9,14-16H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyMCEDLFIRNKOKJF-FQEVSTJZSA-N
MW417.53 g/mol
LogP3.00
Rot. Bonds6

About (2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide

(2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (PubChem CID 95067134) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is (2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
PubChem CID95067134
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name(2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCCCC1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C23H32FN3O3/c1-2-20(21(28)25-19-8-6-4-3-5-7-9-19)27-15-14-26(22(29)23(27)30)16-17-10-12-18(24)13-11-17/h10-13,19-20H,2-9,14-16H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyMCEDLFIRNKOKJF-FQEVSTJZSA-N
XLogP3.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The IUPAC name of (2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (CID 95067134) is (2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.
What is the SMILES notation for (2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The canonical SMILES for (2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is CC[C@@H](C(=O)NC1CCCCCCC1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of (2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The InChIKey is MCEDLFIRNKOKJF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-2-20(21(28)25-19-8-6-4-3-5-7-9-19)27-15-14-26(22(29)23(27)30)16-17-10-12-18(24)13-11-17/h10-13,19-20H,2-9,14-16H2,1H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
(2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide has a molecular weight of 417.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclooctyl-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is sourced from PubChem (CID 95067134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).