[2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium

C23H19F2N3O4+2 — CID 153430764

IUPAC[2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium
SMILESC=CC(=O)N1CC/C(=C/c2ccc(F)c([NH+]=O)c2)C(=O)/C(=C\c2ccc(F)c([NH+]=O)c2)C1
InChIInChI=1S/C23H17F2N3O4/c1-2-22(29)28-8-7-16(9-14-3-5-18(24)20(11-14)26-31)23(30)17(13-28)10-15-4-6-19(25)21(12-15)27-32/h2-6,9-12H,1,7-8,13H2/p+2/b16-9-,17-10-
InChIKeyUWBCTRZFPCBLNM-CQRYCMKKSA-P
MW439.42 g/mol
LogP1.38
Rot. Bonds5

About [2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium

[2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium (PubChem CID 153430764) has the molecular formula C23H19F2N3O4+2 and a molecular weight of 439.42 g/mol. Its IUPAC name is [2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium.

Molecular Properties

Compound Name[2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium
PubChem CID153430764
Molecular FormulaC23H19F2N3O4+2
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name[2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium
SMILESC=CC(=O)N1CC/C(=C/c2ccc(F)c([NH+]=O)c2)C(=O)/C(=C\c2ccc(F)c([NH+]=O)c2)C1
InChIInChI=1S/C23H17F2N3O4/c1-2-22(29)28-8-7-16(9-14-3-5-18(24)20(11-14)26-31)23(30)17(13-28)10-15-4-6-19(25)21(12-15)27-32/h2-6,9-12H,1,7-8,13H2/p+2/b16-9-,17-10-
InChIKeyUWBCTRZFPCBLNM-CQRYCMKKSA-P
XLogP1.38
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vlx-1570
CID 71523377
N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)acrylamide
CID 807827
(3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one
CID 155534324
(3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 71584436
1-Acryloyl-3,5-bis(4-fluoro-3-nitrobenzylidene)azepan-4-one
CID 118989091
N-(4-fluorobenzyl)-3-{3-nitrophenyl}acrylamide
CID 2163316
(3Z,5Z)-1-Acryloyl-3,5-bis(4-fluoro-3-nitrobenzylidene)azepan-4-one
CID 78097461
(3E,5Z)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one
CID 121439899
(3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one
CID 121449275
(3Z,5Z)-3,5-bis[(4-fluoro-3-nitrosophenyl)methylidene]-1-prop-2-enoylazepan-4-one
CID 130438744
[2-fluoro-5-[(E)-[(6E)-6-[(4-fluoro-3-nitrosophenyl)methylidene]-5-oxo-1-prop-2-enoylazepan-4-ylidene]methyl]phenyl]-hydroxyazanium
CID 145111773
(3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one
CID 153340433

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium?
The IUPAC name of [2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium (CID 153430764) is [2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium.
What is the SMILES notation for [2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium?
The canonical SMILES for [2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium is C=CC(=O)N1CC/C(=C/c2ccc(F)c([NH+]=O)c2)C(=O)/C(=C\c2ccc(F)c([NH+]=O)c2)C1.
What is the InChIKey of [2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium?
The InChIKey is UWBCTRZFPCBLNM-CQRYCMKKSA-P. The full InChI is InChI=1S/C23H17F2N3O4/c1-2-22(29)28-8-7-16(9-14-3-5-18(24)20(11-14)26-31)23(30)17(13-28)10-15-4-6-19(25)21(12-15)27-32/h2-6,9-12H,1,7-8,13H2/p+2/b16-9-,17-10-.
What are the key properties of [2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium?
[2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium has a molecular weight of 439.42 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium is sourced from PubChem (CID 153430764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).