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

C25H27FN2O5 — CID 87771415

IUPAC8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=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
InChIKeyGPAMIPQCNNZACX-DLBZAZTESA-N
MW454.50 g/mol
LogP3.44
Rot. Bonds6

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 Name8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one
PubChem CID87771415
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Name8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=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
InChIKeyGPAMIPQCNNZACX-DLBZAZTESA-N
XLogP3.44
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).