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

C24H29ClF3N3O — CID 86624171

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

1-[7-chloro-6-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 86624171) has the molecular formula C24H29ClF3N3O and a molecular weight of 467.96 g/mol. Its IUPAC name is 1-[7-chloro-6-[[4-[[methyl(propan-2-yl)amino]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-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
• PubChem CID: 86624171
• Molecular Formula: C24H29ClF3N3O
• Molecular Weight: 467.96 g/mol
• Exact Mass: 467.20
• IUPAC Name: 1-[7-chloro-6-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
• SMILES: CC(C)N(C)Cc1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1
• InChI: InChI=1S/C24H29ClF3N3O/c1-16(2)30(3)15-18-6-4-17(5-7-18)14-29-22-20-11-13-31(23(32)24(26,27)28)12-10-19(20)8-9-21(22)25/h4-9,16,29H,10-15H2,1-3H3
• InChIKey: WWGFSKFVXFEANE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.96
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-[[4-[[methyl(propan-2-yl)amino]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-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 86624171) is 1-[7-chloro-6-[[4-[[methyl(propan-2-yl)amino]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-[[methyl(propan-2-yl)amino]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-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is CC(C)N(C)Cc1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1.

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

The InChIKey is WWGFSKFVXFEANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N3O/c1-16(2)30(3)15-18-6-4-17(5-7-18)14-29-22-20-11-13-31(23(32)24(26,27)28)12-10-19(20)8-9-21(22)25/h4-9,16,29H,10-15H2,1-3H3.

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

1-[7-chloro-6-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 467.96 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-chloro-6-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 86624171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).