5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one

C27H30FN3O3 — CID 98207289

IUPAC5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one
SMILESO=c1occ(CN2CCN(c3ccc(F)cc3)CC2)c(O)c1CN1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C27H30FN3O3/c28-23-6-8-24(9-7-23)31-14-12-29(13-15-31)17-22-19-34-27(33)25(26(22)32)18-30-11-10-21(16-30)20-4-2-1-3-5-20/h1-9,19,21,32H,10-18H2/t21-/m0/s1
InChIKeyPYVLIKPAULQQEC-NRFANRHFSA-N
MW463.55 g/mol
LogP3.80
Rot. Bonds6

About 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one

5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one (PubChem CID 98207289) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one.

Molecular Properties

Compound Name5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one
PubChem CID98207289
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one
SMILESO=c1occ(CN2CCN(c3ccc(F)cc3)CC2)c(O)c1CN1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C27H30FN3O3/c28-23-6-8-24(9-7-23)31-14-12-29(13-15-31)17-22-19-34-27(33)25(26(22)32)18-30-11-10-21(16-30)20-4-2-1-3-5-20/h1-9,19,21,32H,10-18H2/t21-/m0/s1
InChIKeyPYVLIKPAULQQEC-NRFANRHFSA-N
XLogP3.80
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one
CID 71708767
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one
CID 71704425
5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
CID 71701859
1-[(4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 60603464
3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one
CID 71700964
4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one
CID 91639377
1-[(2-bromo-4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 63458175
1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 782911
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one
CID 71829680
2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]phenol
CID 154795509
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one
CID 71709932
3-fluoro-2-[(3-phenylpyrrolidin-1-yl)methyl]aniline
CID 63330761

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one?
The IUPAC name of 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one (CID 98207289) is 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one.
What is the SMILES notation for 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one?
The canonical SMILES for 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one is O=c1occ(CN2CCN(c3ccc(F)cc3)CC2)c(O)c1CN1CC[C@H](c2ccccc2)C1.
What is the InChIKey of 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one?
The InChIKey is PYVLIKPAULQQEC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30FN3O3/c28-23-6-8-24(9-7-23)31-14-12-29(13-15-31)17-22-19-34-27(33)25(26(22)32)18-30-11-10-21(16-30)20-4-2-1-3-5-20/h1-9,19,21,32H,10-18H2/t21-/m0/s1.
What are the key properties of 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one?
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one has a molecular weight of 463.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one is sourced from PubChem (CID 98207289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).