(2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide

C31H36N6O2 — CID 166924343

IUPAC(2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide
SMILESC=C/C(=N\N(C)Cc1ccccc1)C(=O)NC1CCc2ccc(N3CC4(CCOCC4)C3)cc2-n2ccnc21
InChIInChI=1S/C31H36N6O2/c1-3-26(34-35(2)20-23-7-5-4-6-8-23)30(38)33-27-12-10-24-9-11-25(19-28(24)37-16-15-32-29(27)37)36-21-31(22-36)13-17-39-18-14-31/h3-9,11,15-16,19,27H,1,10,12-14,17-18,20-22H2,2H3,(H,33,38)/b34-26+
InChIKeyWMUUSDQEUFHTRV-JJNGWGCYSA-N
MW524.67 g/mol
LogP4.27
Rot. Bonds7

About (2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide

(2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide (PubChem CID 166924343) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is (2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide.

Molecular Properties

Compound Name(2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide
PubChem CID166924343
Molecular FormulaC31H36N6O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC Name(2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide
SMILESC=C/C(=N\N(C)Cc1ccccc1)C(=O)NC1CCc2ccc(N3CC4(CCOCC4)C3)cc2-n2ccnc21
InChIInChI=1S/C31H36N6O2/c1-3-26(34-35(2)20-23-7-5-4-6-8-23)30(38)33-27-12-10-24-9-11-25(19-28(24)37-16-15-32-29(27)37)36-21-31(22-36)13-17-39-18-14-31/h3-9,11,15-16,19,27H,1,10,12-14,17-18,20-22H2,2H3,(H,33,38)/b34-26+
InChIKeyWMUUSDQEUFHTRV-JJNGWGCYSA-N
XLogP4.27
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide with MolForge

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Related Compounds

5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 162696662
CID 156648084
CID 156648084
1-methyl-3-(methylamino)-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 156648108
N-[(2S,3S)-2-benzyl-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 177083624
N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 158676681
1-(2,2-dimethyl-7-morpholin-4-yl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167545122
2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid
CID 79695688
4-amino-N-benzyl-N-methyloxane-4-carboxamide
CID 115293535
N-[1-[[(4R)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]carbamoyl]cyclopentyl]-4-ethoxybenzamide
CID 90309581
(E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide
CID 138466889
N-benzyl-N,2-dimethyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 87054496
1-benzyl-1-methyl-3-(oxolan-3-yl)urea
CID 115759352

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide?
The IUPAC name of (2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide (CID 166924343) is (2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide.
What is the SMILES notation for (2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide?
The canonical SMILES for (2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide is C=C/C(=N\N(C)Cc1ccccc1)C(=O)NC1CCc2ccc(N3CC4(CCOCC4)C3)cc2-n2ccnc21.
What is the InChIKey of (2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide?
The InChIKey is WMUUSDQEUFHTRV-JJNGWGCYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-3-26(34-35(2)20-23-7-5-4-6-8-23)30(38)33-27-12-10-24-9-11-25(19-28(24)37-16-15-32-29(27)37)36-21-31(22-36)13-17-39-18-14-31/h3-9,11,15-16,19,27H,1,10,12-14,17-18,20-22H2,2H3,(H,33,38)/b34-26+.
What are the key properties of (2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide?
(2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide has a molecular weight of 524.67 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[benzyl(methyl)hydrazinylidene]-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]but-3-enamide is sourced from PubChem (CID 166924343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).