1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea

C26H29N5O3 — CID 165161859

About 1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea

1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea (PubChem CID 165161859) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea
• PubChem CID: 165161859
• Molecular Formula: C26H29N5O3
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.23
• IUPAC Name: 1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea
• SMILES: [H]/N=C/C(=C\NC(=O)N[C@@H]1CCc2ccc(C#CC(C)(C)O)cc2N(C)C1=O)Cc1cccnc1
• InChI: InChI=1S/C26H29N5O3/c1-26(2,34)11-10-18-6-7-21-8-9-22(24(32)31(3)23(21)14-18)30-25(33)29-17-20(15-27)13-19-5-4-12-28-16-19/h4-7,12,14-17,22,27,34H,8-9,13H2,1-3H3,(H2,29,30,33)/b20-17-,27-15+/t22-/m1/s1
• InChIKey: CCKWKZJLALBWLX-DVCVBHTOSA-N
• XLogP: 2.56
• TPSA: 118.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea?

The IUPAC name of 1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea (CID 165161859) is 1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea.

What is the SMILES notation for 1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea?

The canonical SMILES for 1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea is [H]/N=C/C(=C\NC(=O)N[C@@H]1CCc2ccc(C#CC(C)(C)O)cc2N(C)C1=O)Cc1cccnc1.

What is the InChIKey of 1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea?

The InChIKey is CCKWKZJLALBWLX-DVCVBHTOSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-26(2,34)11-10-18-6-7-21-8-9-22(24(32)31(3)23(21)14-18)30-25(33)29-17-20(15-27)13-19-5-4-12-28-16-19/h4-7,12,14-17,22,27,34H,8-9,13H2,1-3H3,(H2,29,30,33)/b20-17-,27-15+/t22-/m1/s1.

What are the key properties of 1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea?

1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea has a molecular weight of 459.55 g/mol, XLogP of 2.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea is sourced from PubChem (CID 165161859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).