3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one

C26H23FN2O4 — CID 41068327

IUPAC3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one
SMILESC[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H23FN2O4/c1-17(25(30)29-14-12-28(13-15-29)19-8-6-18(27)7-9-19)32-20-10-11-22-21-4-2-3-5-23(21)26(31)33-24(22)16-20/h2-11,16-17H,12-15H2,1H3/t17-/m1/s1
InChIKeyLVUUEQMOEUGJLM-QGZVFWFLSA-N
MW446.48 g/mol
LogP4.20
Rot. Bonds4

About 3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one

3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one (PubChem CID 41068327) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one
PubChem CID41068327
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one
SMILESC[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H23FN2O4/c1-17(25(30)29-14-12-28(13-15-29)19-8-6-18(27)7-9-19)32-20-10-11-22-21-4-2-3-5-23(21)26(31)33-24(22)16-20/h2-11,16-17H,12-15H2,1H3/t17-/m1/s1
InChIKeyLVUUEQMOEUGJLM-QGZVFWFLSA-N
XLogP4.20
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
CID 914972
2-methyl-7-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxy-3-phenylchromen-4-one
CID 25351989
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 27195534
5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one
CID 146043344
(2S)-2-(3-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1290925
(2S)-2-(4-fluorophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 27041580
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 3321756
(2R)-2-(2-ethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 93487258
7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one
CID 4894408
2-(2,4-difluorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17193924
2-(3,5-dimethoxyphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17395855
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 4902462

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one?
The IUPAC name of 3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one (CID 41068327) is 3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one.
What is the SMILES notation for 3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one?
The canonical SMILES for 3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one is C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one?
The InChIKey is LVUUEQMOEUGJLM-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-17(25(30)29-14-12-28(13-15-29)19-8-6-18(27)7-9-19)32-20-10-11-22-21-4-2-3-5-23(21)26(31)33-24(22)16-20/h2-11,16-17H,12-15H2,1H3/t17-/m1/s1.
What are the key properties of 3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one?
3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one has a molecular weight of 446.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one is sourced from PubChem (CID 41068327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).