1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one

C33H30F3N7O3 — CID 118271924

About 1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one

1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one (PubChem CID 118271924) has the molecular formula C33H30F3N7O3 and a molecular weight of 629.64 g/mol. Its IUPAC name is 1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one
• PubChem CID: 118271924
• Molecular Formula: C33H30F3N7O3
• Molecular Weight: 629.64 g/mol
• Exact Mass: 629.24
• IUPAC Name: 1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C(C)C(=O)N3CCc4cc(O)c(O)cc4C(c4ccccc4)C3)nn2)c1
• InChI: InChI=1S/C33H30F3N7O3/c1-19-12-26(38-31(13-19)39-30-15-23(8-10-37-30)33(34,35)36)27-18-43(41-40-27)20(2)32(46)42-11-9-22-14-28(44)29(45)16-24(22)25(17-42)21-6-4-3-5-7-21/h3-8,10,12-16,18,20,25,44-45H,9,11,17H2,1-2H3,(H,37,38,39)
• InChIKey: YWMDYNGWTSVQLE-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 129.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.64
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one?

The IUPAC name of 1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one (CID 118271924) is 1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one.

What is the SMILES notation for 1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one?

The canonical SMILES for 1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C(C)C(=O)N3CCc4cc(O)c(O)cc4C(c4ccccc4)C3)nn2)c1.

What is the InChIKey of 1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one?

The InChIKey is YWMDYNGWTSVQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O3/c1-19-12-26(38-31(13-19)39-30-15-23(8-10-37-30)33(34,35)36)27-18-43(41-40-27)20(2)32(46)42-11-9-22-14-28(44)29(45)16-24(22)25(17-42)21-6-4-3-5-7-21/h3-8,10,12-16,18,20,25,44-45H,9,11,17H2,1-2H3,(H,37,38,39).

What are the key properties of 1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one?

1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one has a molecular weight of 629.64 g/mol, XLogP of 5.99, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propan-1-one is sourced from PubChem (CID 118271924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).