4-[(benzhydrylamino)methyl]-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol

C33H33ClN2O — CID 11477715

About 4-[(benzhydrylamino)methyl]-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol

4-[(benzhydrylamino)methyl]-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (PubChem CID 11477715) has the molecular formula C33H33ClN2O and a molecular weight of 509.09 g/mol. Its IUPAC name is 4-[(benzhydrylamino)methyl]-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.

Molecular Properties

• Compound Name: 4-[(benzhydrylamino)methyl]-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
• PubChem CID: 11477715
• Molecular Formula: C33H33ClN2O
• Molecular Weight: 509.09 g/mol
• Exact Mass: 508.23
• IUPAC Name: 4-[(benzhydrylamino)methyl]-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
• SMILES: CN1CCc2cc(Cl)c(O)cc2C2c3cccc(CNC(c4ccccc4)c4ccccc4)c3CCC21
• InChI: InChI=1S/C33H33ClN2O/c1-36-18-17-24-19-29(34)31(37)20-28(24)32-27-14-8-13-25(26(27)15-16-30(32)36)21-35-33(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19-20,30,32-33,35,37H,15-18,21H2,1H3
• InChIKey: WQKLLPSYKAYVLB-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.09
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[(benzhydrylamino)methyl]-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (CID 11477715) is 4-[(benzhydrylamino)methyl]-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.

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

The canonical SMILES for 4-[(benzhydrylamino)methyl]-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is CN1CCc2cc(Cl)c(O)cc2C2c3cccc(CNC(c4ccccc4)c4ccccc4)c3CCC21.

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

The InChIKey is WQKLLPSYKAYVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN2O/c1-36-18-17-24-19-29(34)31(37)20-28(24)32-27-14-8-13-25(26(27)15-16-30(32)36)21-35-33(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19-20,30,32-33,35,37H,15-18,21H2,1H3.

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

4-[(benzhydrylamino)methyl]-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol has a molecular weight of 509.09 g/mol, XLogP of 6.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(benzhydrylamino)methyl]-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is sourced from PubChem (CID 11477715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).