3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one

C23H19F2N3O5 — CID 163772260

IUPAC3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one
SMILESC=CC(=O)N1CCC(=Cc2ccc(F)c([N+](=O)[O-])c2)C(=O)C(=Cc2ccc(F)c(NO)c2)C1
InChIInChI=1S/C23H19F2N3O5/c1-2-22(29)27-8-7-16(9-15-4-6-19(25)21(12-15)28(32)33)23(30)17(13-27)10-14-3-5-18(24)20(11-14)26-31/h2-6,9-12,26,31H,1,7-8,13H2
InChIKeyIGRUIZRIWVFIFF-UHFFFAOYSA-N
MW455.42 g/mol
LogP4.13
Rot. Bonds5

About 3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one

3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one (PubChem CID 163772260) has the molecular formula C23H19F2N3O5 and a molecular weight of 455.42 g/mol. Its IUPAC name is 3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one.

Molecular Properties

Compound Name3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one
PubChem CID163772260
Molecular FormulaC23H19F2N3O5
Molecular Weight455.42 g/mol
Exact Mass455.13
IUPAC Name3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one
SMILESC=CC(=O)N1CCC(=Cc2ccc(F)c([N+](=O)[O-])c2)C(=O)C(=Cc2ccc(F)c(NO)c2)C1
InChIInChI=1S/C23H19F2N3O5/c1-2-22(29)27-8-7-16(9-15-4-6-19(25)21(12-15)28(32)33)23(30)17(13-27)10-14-3-5-18(24)20(11-14)26-31/h2-6,9-12,26,31H,1,7-8,13H2
InChIKeyIGRUIZRIWVFIFF-UHFFFAOYSA-N
XLogP4.13
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one 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

(3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 45280989
4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid
CID 67190864
(3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one;N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide;1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 157231285
N-(4-fluoro-3-nitrophenyl)prop-2-enamide
CID 43422996
(2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one
CID 46505736
1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 123323719
4-(4-fluoro-3-nitroanilino)piperidine-1-carboxamide
CID 43785719
N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 166418599
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione
CID 166866884
4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one
CID 43215729
4-fluoro-N-methylsulfonyl-3-nitrobenzamide
CID 153492334

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
The IUPAC name of 3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one (CID 163772260) is 3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one.
What is the SMILES notation for 3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
The canonical SMILES for 3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one is C=CC(=O)N1CCC(=Cc2ccc(F)c([N+](=O)[O-])c2)C(=O)C(=Cc2ccc(F)c(NO)c2)C1.
What is the InChIKey of 3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
The InChIKey is IGRUIZRIWVFIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O5/c1-2-22(29)27-8-7-16(9-15-4-6-19(25)21(12-15)28(32)33)23(30)17(13-27)10-14-3-5-18(24)20(11-14)26-31/h2-6,9-12,26,31H,1,7-8,13H2.
What are the key properties of 3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one?
3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one has a molecular weight of 455.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-(hydroxyamino)phenyl]methylidene]-5-[(4-fluoro-3-nitrophenyl)methylidene]-1-prop-2-enoylazepan-4-one is sourced from PubChem (CID 163772260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).