3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium

C17H19N3Y-2 — CID 59277509

IUPAC3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium
SMILES[H]/[C-]=C/C1=[C-]Cc2ccccc2N=C1N1CCN(C)CC1.[Y]
InChIInChI=1S/C17H19N3.Y/c1-3-14-8-9-15-6-4-5-7-16(15)18-17(14)20-12-10-19(2)11-13-20;/h1,3-7H,9-13H2,2H3;/q-2;
InChIKeyVUTLHCMSNMSKMZ-UHFFFAOYSA-N
MW354.27 g/mol
LogP2.24
Rot. Bonds1

About 3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium

3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium (PubChem CID 59277509) has the molecular formula C17H19N3Y-2 and a molecular weight of 354.27 g/mol. Its IUPAC name is 3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium.

Molecular Properties

Compound Name3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium
PubChem CID59277509
Molecular FormulaC17H19N3Y-2
Molecular Weight354.27 g/mol
Exact Mass354.06
IUPAC Name3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium
SMILES[H]/[C-]=C/C1=[C-]Cc2ccccc2N=C1N1CCN(C)CC1.[Y]
InChIInChI=1S/C17H19N3.Y/c1-3-14-8-9-15-6-4-5-7-16(15)18-17(14)20-12-10-19(2)11-13-20;/h1,3-7H,9-13H2,2H3;/q-2;
InChIKeyVUTLHCMSNMSKMZ-UHFFFAOYSA-N
XLogP2.24
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
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2-methyl-4-(4-methylpiperazin-1-yl)-2H-thieno[3,2-c][1,5]benzodiazepine
CID 70211204
4-(4-methylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine
CID 3045973
1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine
CID 12703423
4-(4-methylpiperazin-1-yl)-1,10-dihydropyrazolo[5,4-b][1,5]benzodiazepine
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2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1]benzazepine
CID 139314589
8-(18F)fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 46846857
8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzothiazepine
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methanamine;1-methyl-4-pyridin-2-ylpiperazine
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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium?
The IUPAC name of 3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium (CID 59277509) is 3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium.
What is the SMILES notation for 3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium?
The canonical SMILES for 3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium is [H]/[C-]=C/C1=[C-]Cc2ccccc2N=C1N1CCN(C)CC1.[Y].
What is the InChIKey of 3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium?
The InChIKey is VUTLHCMSNMSKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3.Y/c1-3-14-8-9-15-6-4-5-7-16(15)18-17(14)20-12-10-19(2)11-13-20;/h1,3-7H,9-13H2,2H3;/q-2;.
What are the key properties of 3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium?
3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium has a molecular weight of 354.27 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1-benzazepin-4-ide;yttrium is sourced from PubChem (CID 59277509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).