1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione

C21H29FN4O3 — CID 176736522

IUPAC1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione
SMILESCC(C)C(=O)N1CCN(Cc2ccc(CN3CCC(=O)NC3=O)cc2F)C[C@@H]1C
InChIInChI=1S/C21H29FN4O3/c1-14(2)20(28)26-9-8-24(11-15(26)3)13-17-5-4-16(10-18(17)22)12-25-7-6-19(27)23-21(25)29/h4-5,10,14-15H,6-9,11-13H2,1-3H3,(H,23,27,29)/t15-/m0/s1
InChIKeyRZAAWTQPHLBQEM-HNNXBMFYSA-N
MW404.49 g/mol
LogP1.96
Rot. Bonds5

About 1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione

1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione (PubChem CID 176736522) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione
PubChem CID176736522
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC Name1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione
SMILESCC(C)C(=O)N1CCN(Cc2ccc(CN3CCC(=O)NC3=O)cc2F)C[C@@H]1C
InChIInChI=1S/C21H29FN4O3/c1-14(2)20(28)26-9-8-24(11-15(26)3)13-17-5-4-16(10-18(17)22)12-25-7-6-19(27)23-21(25)29/h4-5,10,14-15H,6-9,11-13H2,1-3H3,(H,23,27,29)/t15-/m0/s1
InChIKeyRZAAWTQPHLBQEM-HNNXBMFYSA-N
XLogP1.96
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione (CID 176736522) is 1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione is CC(C)C(=O)N1CCN(Cc2ccc(CN3CCC(=O)NC3=O)cc2F)C[C@@H]1C.
What is the InChIKey of 1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione?
The InChIKey is RZAAWTQPHLBQEM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29FN4O3/c1-14(2)20(28)26-9-8-24(11-15(26)3)13-17-5-4-16(10-18(17)22)12-25-7-6-19(27)23-21(25)29/h4-5,10,14-15H,6-9,11-13H2,1-3H3,(H,23,27,29)/t15-/m0/s1.
What are the key properties of 1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione?
1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione has a molecular weight of 404.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176736522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).