1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea

C25H23Cl3N4O2 — CID 11466490

About 1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea

1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea (PubChem CID 11466490) has the molecular formula C25H23Cl3N4O2 and a molecular weight of 517.84 g/mol. Its IUPAC name is 1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea
• PubChem CID: 11466490
• Molecular Formula: C25H23Cl3N4O2
• Molecular Weight: 517.84 g/mol
• Exact Mass: 516.09
• IUPAC Name: 1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea
• SMILES: CN1CCc2cc(Cl)c(O)cc2C2c3cccc(NC(=O)Nc4cc(Cl)nc(Cl)c4)c3CCC21
• InChI: InChI=1S/C25H23Cl3N4O2/c1-32-8-7-13-9-18(26)21(33)12-17(13)24-16-3-2-4-19(15(16)5-6-20(24)32)30-25(34)29-14-10-22(27)31-23(28)11-14/h2-4,9-12,20,24,33H,5-8H2,1H3,(H2,29,30,31,34)
• InChIKey: QJXBIXRQZLALJR-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.84
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea?

The IUPAC name of 1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea (CID 11466490) is 1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea.

What is the SMILES notation for 1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea?

The canonical SMILES for 1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea is CN1CCc2cc(Cl)c(O)cc2C2c3cccc(NC(=O)Nc4cc(Cl)nc(Cl)c4)c3CCC21.

What is the InChIKey of 1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea?

The InChIKey is QJXBIXRQZLALJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3N4O2/c1-32-8-7-13-9-18(26)21(33)12-17(13)24-16-3-2-4-19(15(16)5-6-20(24)32)30-25(34)29-14-10-22(27)31-23(28)11-14/h2-4,9-12,20,24,33H,5-8H2,1H3,(H2,29,30,31,34).

What are the key properties of 1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea?

1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea has a molecular weight of 517.84 g/mol, XLogP of 6.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea is sourced from PubChem (CID 11466490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).