4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride

C50H38ClF3N6O3 — CID 158063175

IUPAC4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride
SMILESCl.[C-]#[N+]c1ccc(/C=C2/C(=O)/C(=C/c3ccc(C#N)cc3)C23CCN(C(=O)C(F)(F)F)CC3)cc1.[C-]#[N+]c1ccc(/C=C2/C(=O)/C(=C/c3ccc(C#N)cc3)C23CCNCC3)cc1
InChIInChI=1S/C26H18F3N3O2.C24H19N3O.ClH/c1-31-20-8-6-18(7-9-20)15-22-23(33)21(14-17-2-4-19(16-30)5-3-17)25(22)10-12-32(13-11-25)24(34)26(27,28)29;1-26-20-8-6-18(7-9-20)15-22-23(28)21(24(22)10-12-27-13-11-24)14-17-2-4-19(16-25)5-3-17;/h2-9,14-15H,10-13H2;2-9,14-15,27H,10-13H2;1H/b2*21-14-,22-15-;
InChIKeyCFYMCWJFONTCEO-PWNCTGSOSA-N
MW863.34 g/mol
LogP10.28
Rot. Bonds4

About 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride

4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride (PubChem CID 158063175) has the molecular formula C50H38ClF3N6O3 and a molecular weight of 863.34 g/mol. Its IUPAC name is 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride
PubChem CID158063175
Molecular FormulaC50H38ClF3N6O3
Molecular Weight863.34 g/mol
Exact Mass862.26
IUPAC Name4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride
SMILESCl.[C-]#[N+]c1ccc(/C=C2/C(=O)/C(=C/c3ccc(C#N)cc3)C23CCN(C(=O)C(F)(F)F)CC3)cc1.[C-]#[N+]c1ccc(/C=C2/C(=O)/C(=C/c3ccc(C#N)cc3)C23CCNCC3)cc1
InChIInChI=1S/C26H18F3N3O2.C24H19N3O.ClH/c1-31-20-8-6-18(7-9-20)15-22-23(33)21(14-17-2-4-19(16-30)5-3-17)25(22)10-12-32(13-11-25)24(34)26(27,28)29;1-26-20-8-6-18(7-9-20)15-22-23(28)21(24(22)10-12-27-13-11-24)14-17-2-4-19(16-25)5-3-17;/h2-9,14-15H,10-13H2;2-9,14-15,27H,10-13H2;1H/b2*21-14-,22-15-;
InChIKeyCFYMCWJFONTCEO-PWNCTGSOSA-N
XLogP10.28
TPSA122.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.34
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride with MolForge

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Related Compounds

4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile
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(1E,3E)-1,3-bis[(4-bromophenyl)methylidene]-7-azaspiro[3.5]nonan-2-one
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4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid
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4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 155655153
4-(4-isocyanophenyl)benzonitrile
CID 22899905
2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane
CID 159142485
N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
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4-[[1-(4-chlorobenzoyl)piperidin-3-ylidene]methyl]benzonitrile
CID 54470922
4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile
CID 76931950
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
4-[(E)-2-piperazin-1-ylsulfonylethenyl]benzonitrile
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4-(2-piperazin-1-ylsulfonylethenyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride (CID 158063175) is 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride is Cl.[C-]#[N+]c1ccc(/C=C2/C(=O)/C(=C/c3ccc(C#N)cc3)C23CCN(C(=O)C(F)(F)F)CC3)cc1.[C-]#[N+]c1ccc(/C=C2/C(=O)/C(=C/c3ccc(C#N)cc3)C23CCNCC3)cc1.
What is the InChIKey of 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride?
The InChIKey is CFYMCWJFONTCEO-PWNCTGSOSA-N. The full InChI is InChI=1S/C26H18F3N3O2.C24H19N3O.ClH/c1-31-20-8-6-18(7-9-20)15-22-23(33)21(14-17-2-4-19(16-30)5-3-17)25(22)10-12-32(13-11-25)24(34)26(27,28)29;1-26-20-8-6-18(7-9-20)15-22-23(28)21(24(22)10-12-27-13-11-24)14-17-2-4-19(16-25)5-3-17;/h2-9,14-15H,10-13H2;2-9,14-15,27H,10-13H2;1H/b2*21-14-,22-15-;.
What are the key properties of 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride?
4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride has a molecular weight of 863.34 g/mol, XLogP of 10.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-(2,2,2-trifluoroacetyl)-7-azaspiro[3.5]nonan-1-ylidene]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 158063175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).