(3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one

C24H17F2N3O6 — CID 155534324

IUPAC(3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one
SMILESC#CCC(=O)N1CC/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C24H17F2N3O6/c1-2-3-23(30)27-9-8-17(10-15-4-6-19(25)21(12-15)28(32)33)24(31)18(14-27)11-16-5-7-20(26)22(13-16)29(34)35/h1,4-7,10-13H,3,8-9,14H2/b17-10+,18-11+
InChIKeyYZXJGQIHLWQTES-ODPUSEOTSA-N
MW481.41 g/mol
LogP4.07
Rot. Bonds5

About (3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one

(3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one (PubChem CID 155534324) has the molecular formula C24H17F2N3O6 and a molecular weight of 481.41 g/mol. Its IUPAC name is (3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one.

Molecular Properties

Compound Name(3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one
PubChem CID155534324
Molecular FormulaC24H17F2N3O6
Molecular Weight481.41 g/mol
Exact Mass481.11
IUPAC Name(3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one
SMILESC#CCC(=O)N1CC/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C24H17F2N3O6/c1-2-3-23(30)27-9-8-17(10-15-4-6-19(25)21(12-15)28(32)33)24(31)18(14-27)11-16-5-7-20(26)22(13-16)29(34)35/h1,4-7,10-13H,3,8-9,14H2/b17-10+,18-11+
InChIKeyYZXJGQIHLWQTES-ODPUSEOTSA-N
XLogP4.07
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Vlx-1570
CID 71523377
(3E,5E)-3,5-bis[(3-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 71584436
(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-methyl-5-[(3-nitrophenyl)methylidene]piperidin-4-one
CID 145951599
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(3-nitrophenyl)methylidene]piperidin-4-one
CID 145955525
1-Acryloyl-3,5-bis(4-fluoro-3-nitrobenzylidene)azepan-4-one
CID 118989091
(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
[2-fluoro-5-[(Z)-[(5Z)-5-[(4-fluoro-3-oxoazaniumylphenyl)methylidene]-4-oxo-1-prop-2-enoylazepan-3-ylidene]methyl]phenyl]-oxoazanium
CID 153430764

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one?
The IUPAC name of (3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one (CID 155534324) is (3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one.
What is the SMILES notation for (3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one?
The canonical SMILES for (3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one is C#CCC(=O)N1CC/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one?
The InChIKey is YZXJGQIHLWQTES-ODPUSEOTSA-N. The full InChI is InChI=1S/C24H17F2N3O6/c1-2-3-23(30)27-9-8-17(10-15-4-6-19(25)21(12-15)28(32)33)24(31)18(14-27)11-16-5-7-20(26)22(13-16)29(34)35/h1,4-7,10-13H,3,8-9,14H2/b17-10+,18-11+.
What are the key properties of (3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one?
(3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one has a molecular weight of 481.41 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-but-3-ynoyl-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]azepan-4-one is sourced from PubChem (CID 155534324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).