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

C26H24Cl3N3O2 — CID 46231709

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

1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-(2,6-dichlorophenyl)urea (PubChem CID 46231709) has the molecular formula C26H24Cl3N3O2 and a molecular weight of 516.86 g/mol. Its IUPAC name is 1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-(2,6-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-(2,6-dichlorophenyl)urea
• PubChem CID: 46231709
• Molecular Formula: C26H24Cl3N3O2
• Molecular Weight: 516.86 g/mol
• Exact Mass: 515.09
• IUPAC Name: 1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-(2,6-dichlorophenyl)urea
• SMILES: CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccc(NC(=O)Nc4c(Cl)cccc4Cl)cc3CC[C@@H]21
• InChI: InChI=1S/C26H24Cl3N3O2/c1-32-10-9-15-12-21(29)23(33)13-18(15)24-17-7-6-16(11-14(17)5-8-22(24)32)30-26(34)31-25-19(27)3-2-4-20(25)28/h2-4,6-7,11-13,22,24,33H,5,8-10H2,1H3,(H2,30,31,34)/t22-,24+/m0/s1
• InChIKey: DBFSWXFALPMOGP-LADGPHEKSA-N
• XLogP: 6.93
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.86
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-(2,6-dichlorophenyl)urea (CID 46231709) is 1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-(2,6-dichlorophenyl)urea.

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

The canonical SMILES for 1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-(2,6-dichlorophenyl)urea is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccc(NC(=O)Nc4c(Cl)cccc4Cl)cc3CC[C@@H]21.

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

The InChIKey is DBFSWXFALPMOGP-LADGPHEKSA-N. The full InChI is InChI=1S/C26H24Cl3N3O2/c1-32-10-9-15-12-21(29)23(33)13-18(15)24-17-7-6-16(11-14(17)5-8-22(24)32)30-26(34)31-25-19(27)3-2-4-20(25)28/h2-4,6-7,11-13,22,24,33H,5,8-10H2,1H3,(H2,30,31,34)/t22-,24+/m0/s1.

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

1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-(2,6-dichlorophenyl)urea has a molecular weight of 516.86 g/mol, XLogP of 6.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-(2,6-dichlorophenyl)urea is sourced from PubChem (CID 46231709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).