3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione

C25H18FN3O4 — CID 175979321

IUPAC3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
SMILESCOc1ccc(C=c2[nH]c(=O)c(=Cc3cccc(C(=O)c4ccc(F)cc4)c3)[nH]c2=O)nc1
InChIInChI=1S/C25H18FN3O4/c1-33-20-10-9-19(27-14-20)13-22-25(32)28-21(24(31)29-22)12-15-3-2-4-17(11-15)23(30)16-5-7-18(26)8-6-16/h2-14H,1H3,(H,28,32)(H,29,31)
InChIKeyQZDBIGPTFCSHRV-UHFFFAOYSA-N
MW443.43 g/mol
LogP1.49
Rot. Bonds5

About 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione

3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione (PubChem CID 175979321) has the molecular formula C25H18FN3O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
PubChem CID175979321
Molecular FormulaC25H18FN3O4
Molecular Weight443.43 g/mol
Exact Mass443.13
IUPAC Name3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
SMILESCOc1ccc(C=c2[nH]c(=O)c(=Cc3cccc(C(=O)c4ccc(F)cc4)c3)[nH]c2=O)nc1
InChIInChI=1S/C25H18FN3O4/c1-33-20-10-9-19(27-14-20)13-22-25(32)28-21(24(31)29-22)12-15-3-2-4-17(11-15)23(30)16-5-7-18(26)8-6-16/h2-14H,1H3,(H,28,32)(H,29,31)
InChIKeyQZDBIGPTFCSHRV-UHFFFAOYSA-N
XLogP1.49
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
CID 175979298
(3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione
CID 102222772
3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
CID 175979307
3-[(2-bromo-5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
CID 175979293
3-[(3,5-dimethoxyphenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
CID 69422895
(3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[5-propan-2-yl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione
CID 170565531
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(2,5-dimethoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione
CID 53308242
(3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[1-(3-morpholin-4-ylpropyl)-5-propan-2-ylimidazol-4-yl]methylidene]piperazine-2,5-dione
CID 167152729
3-[(3-benzoylphenyl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 74385462
(3Z,6Z)-3-[[3-(4-bromobenzoyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 53307172
3-[(3-hydroxy-5-methylphenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
CID 72647892
(3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
CID 171456895

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The IUPAC name of 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione (CID 175979321) is 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione is COc1ccc(C=c2[nH]c(=O)c(=Cc3cccc(C(=O)c4ccc(F)cc4)c3)[nH]c2=O)nc1.
What is the InChIKey of 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The InChIKey is QZDBIGPTFCSHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O4/c1-33-20-10-9-19(27-14-20)13-22-25(32)28-21(24(31)29-22)12-15-3-2-4-17(11-15)23(30)16-5-7-18(26)8-6-16/h2-14H,1H3,(H,28,32)(H,29,31).
What are the key properties of 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione has a molecular weight of 443.43 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 175979321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).