1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione

C21H22FN3O4 — CID 146465107

IUPAC1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOc1cnc(N2CC(=O)N(Cc3ccc(C)cc3)C(C3COC3)C2=O)c(F)c1
InChIInChI=1S/C21H22FN3O4/c1-13-3-5-14(6-4-13)9-24-18(26)10-25(21(27)19(24)15-11-29-12-15)20-17(22)7-16(28-2)8-23-20/h3-8,15,19H,9-12H2,1-2H3
InChIKeyGRQZVLONKZCRAW-UHFFFAOYSA-N
MW399.42 g/mol
LogP1.93
Rot. Bonds5

About 1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione

1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 146465107) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID146465107
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOc1cnc(N2CC(=O)N(Cc3ccc(C)cc3)C(C3COC3)C2=O)c(F)c1
InChIInChI=1S/C21H22FN3O4/c1-13-3-5-14(6-4-13)9-24-18(26)10-25(21(27)19(24)15-11-29-12-15)20-17(22)7-16(28-2)8-23-20/h3-8,15,19H,9-12H2,1-2H3
InChIKeyGRQZVLONKZCRAW-UHFFFAOYSA-N
XLogP1.93
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of 1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (CID 146465107) is 1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for 1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for 1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is COc1cnc(N2CC(=O)N(Cc3ccc(C)cc3)C(C3COC3)C2=O)c(F)c1.
What is the InChIKey of 1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is GRQZVLONKZCRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-13-3-5-14(6-4-13)9-24-18(26)10-25(21(27)19(24)15-11-29-12-15)20-17(22)7-16(28-2)8-23-20/h3-8,15,19H,9-12H2,1-2H3.
What are the key properties of 1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 399.42 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 146465107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).