(1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine

C30H40FN5 — CID 166878058

About (1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine

(1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine (PubChem CID 166878058) has the molecular formula C30H40FN5 and a molecular weight of 489.68 g/mol. Its IUPAC name is (1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine.

Molecular Properties

• Compound Name: (1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
• PubChem CID: 166878058
• Molecular Formula: C30H40FN5
• Molecular Weight: 489.68 g/mol
• Exact Mass: 489.33
• IUPAC Name: (1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
• SMILES: C/C(NN)=C1/NCCC(Nc2cc(C)ccc2F)c2cc(C3=CCN(C4CCCCC4)CC3)ccc21
• InChI: InChI=1S/C30H40FN5/c1-20-8-11-27(31)29(18-20)34-28-12-15-33-30(21(2)35-32)25-10-9-23(19-26(25)28)22-13-16-36(17-14-22)24-6-4-3-5-7-24/h8-11,13,18-19,24,28,33-35H,3-7,12,14-17,32H2,1-2H3/b30-21-
• InChIKey: HEPHLMTVXBMZPD-OFWBYEQRSA-N
• XLogP: 5.85
• TPSA: 65.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.68
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?

The IUPAC name of (1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine (CID 166878058) is (1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine.

What is the SMILES notation for (1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?

The canonical SMILES for (1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine is C/C(NN)=C1/NCCC(Nc2cc(C)ccc2F)c2cc(C3=CCN(C4CCCCC4)CC3)ccc21.

What is the InChIKey of (1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?

The InChIKey is HEPHLMTVXBMZPD-OFWBYEQRSA-N. The full InChI is InChI=1S/C30H40FN5/c1-20-8-11-27(31)29(18-20)34-28-12-15-33-30(21(2)35-32)25-10-9-23(19-26(25)28)22-13-16-36(17-14-22)24-6-4-3-5-7-24/h8-11,13,18-19,24,28,33-35H,3-7,12,14-17,32H2,1-2H3/b30-21-.

What are the key properties of (1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?

(1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine has a molecular weight of 489.68 g/mol, XLogP of 5.85, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine is sourced from PubChem (CID 166878058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).