(3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

C18H17FN2O4 — CID 146020566

IUPAC(3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccc(O)c(F)c2)C(=O)N[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C18H17FN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1
InChIKeyBWLHGYWAFIMGJI-GJZGRUSLSA-N
MW344.34 g/mol
LogP1.01
Rot. Bonds4

About (3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

(3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (PubChem CID 146020566) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is (3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
PubChem CID146020566
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Name(3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccc(O)c(F)c2)C(=O)N[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C18H17FN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1
InChIKeyBWLHGYWAFIMGJI-GJZGRUSLSA-N
XLogP1.01
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (CID 146020566) is (3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione is O=C1N[C@@H](Cc2ccc(O)c(F)c2)C(=O)N[C@H]1Cc1ccc(O)cc1.
What is the InChIKey of (3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The InChIKey is BWLHGYWAFIMGJI-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H17FN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1.
What are the key properties of (3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
(3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione has a molecular weight of 344.34 g/mol, XLogP of 1.01, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 146020566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).