8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one

C₂₅H₂₇FN₂O₅ — CID 87771415

About 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one

8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one (PubChem CID 87771415) has the molecular formula C₂₅H₂₇FN₂O₅ and a molecular weight of 454.50 g/mol. Its IUPAC name is 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one.

Molecular Properties

• Compound Name: 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one
• PubChem CID: 87771415
• Molecular Formula: C₂₅H₂₇FN₂O₅
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.19
• IUPAC Name: 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one
• SMILES: COc1ccc2ccc(=O)oc2c1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
• InChI: InChI=1S/C25H27FN2O5/c1-16-13-28(17(2)12-27(16)14-18-4-8-20(26)9-5-18)22(29)15-32-25-21(31-3)10-6-19-7-11-23(30)33-24(19)25/h4-11,16-17H,12-15H2,1-3H3/t16-,17+/m0/s1
• InChIKey: GPAMIPQCNNZACX-DLBZAZTESA-N
• XLogP: 3.44
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one?

The IUPAC name of 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one (CID 87771415) is 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one.

What is the SMILES notation for 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one?

The canonical SMILES for 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one is COc1ccc2ccc(=O)oc2c1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.

What is the InChIKey of 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one?

The InChIKey is GPAMIPQCNNZACX-DLBZAZTESA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-16-13-28(17(2)12-27(16)14-18-4-8-20(26)9-5-18)22(29)15-32-25-21(31-3)10-6-19-7-11-23(30)33-24(19)25/h4-11,16-17H,12-15H2,1-3H3/t16-,17+/m0/s1.

What are the key properties of 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one?

8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one has a molecular weight of 454.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one is sourced from PubChem (CID 87771415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87771415 — identifiers, structure, computed properties (public domain)

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