(3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione

C24H18FN3O3 — CID 5471995

IUPAC(3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
SMILESO=c1[nH]/c(=C/c2ccc(OCc3ccccc3)cn2)c(=O)[nH]/c1=C/c1ccc(F)cc1
InChIInChI=1S/C24H18FN3O3/c25-18-8-6-16(7-9-18)12-21-23(29)28-22(24(30)27-21)13-19-10-11-20(14-26-19)31-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,27,30)(H,28,29)/b21-12+,22-13+
InChIKeyHQPQWCNQDIUAPF-ADYPVIEZSA-N
MW415.42 g/mol
LogP1.83
Rot. Bonds5

About (3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione

(3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione (PubChem CID 5471995) has the molecular formula C24H18FN3O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is (3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
PubChem CID5471995
Molecular FormulaC24H18FN3O3
Molecular Weight415.42 g/mol
Exact Mass415.13
IUPAC Name(3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
SMILESO=c1[nH]/c(=C/c2ccc(OCc3ccccc3)cn2)c(=O)[nH]/c1=C/c1ccc(F)cc1
InChIInChI=1S/C24H18FN3O3/c25-18-8-6-16(7-9-18)12-21-23(29)28-22(24(30)27-21)13-19-10-11-20(14-26-19)31-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,27,30)(H,28,29)/b21-12+,22-13+
InChIKeyHQPQWCNQDIUAPF-ADYPVIEZSA-N
XLogP1.83
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione (CID 5471995) is (3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione is O=c1[nH]/c(=C/c2ccc(OCc3ccccc3)cn2)c(=O)[nH]/c1=C/c1ccc(F)cc1.
What is the InChIKey of (3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The InChIKey is HQPQWCNQDIUAPF-ADYPVIEZSA-N. The full InChI is InChI=1S/C24H18FN3O3/c25-18-8-6-16(7-9-18)12-21-23(29)28-22(24(30)27-21)13-19-10-11-20(14-26-19)31-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,27,30)(H,28,29)/b21-12+,22-13+.
What are the key properties of (3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
(3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione has a molecular weight of 415.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3-[(4-fluorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 5471995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).