1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

C26H24ClF3N2O2 — CID 143097741

About 1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 143097741) has the molecular formula C26H24ClF3N2O2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
• PubChem CID: 143097741
• Molecular Formula: C26H24ClF3N2O2
• Molecular Weight: 488.94 g/mol
• Exact Mass: 488.15
• IUPAC Name: 1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(N1CCc2ccc(Cl)c(NCc3ccc(C(O)c4ccccc4)cc3)c2CC1)C(F)(F)F
• InChI: InChI=1S/C26H24ClF3N2O2/c27-22-11-10-18-12-14-32(25(34)26(28,29)30)15-13-21(18)23(22)31-16-17-6-8-20(9-7-17)24(33)19-4-2-1-3-5-19/h1-11,24,31,33H,12-16H2
• InChIKey: ZVAFQAKEXLDQCH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.94
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 143097741) is 1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2ccc(Cl)c(NCc3ccc(C(O)c4ccccc4)cc3)c2CC1)C(F)(F)F.

What is the InChIKey of 1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?

The InChIKey is ZVAFQAKEXLDQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O2/c27-22-11-10-18-12-14-32(25(34)26(28,29)30)15-13-21(18)23(22)31-16-17-6-8-20(9-7-17)24(33)19-4-2-1-3-5-19/h1-11,24,31,33H,12-16H2.

What are the key properties of 1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?

1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 488.94 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 143097741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).