6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide

C29H28F3N3O5 — CID 163235291

About 6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide

6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 163235291) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 g/mol. Its IUPAC name is 6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 163235291
• Molecular Formula: C29H28F3N3O5
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.20
• IUPAC Name: 6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide
• SMILES: CC1C=CC(O)C(n2cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c2C=O)CN1C
• InChI: InChI=1S/C29H28F3N3O5/c1-17-8-9-26(37)24(14-34(17)2)35-13-21(29(39)33-12-20-22(31)10-19(30)11-23(20)32)27(38)28(25(35)15-36)40-16-18-6-4-3-5-7-18/h3-11,13,15,17,24,26,37H,12,14,16H2,1-2H3,(H,33,39)
• InChIKey: OLBCDLTWQSBWME-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of 6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide (CID 163235291) is 6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide is CC1C=CC(O)C(n2cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c2C=O)CN1C.

What is the InChIKey of 6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide?

The InChIKey is OLBCDLTWQSBWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O5/c1-17-8-9-26(37)24(14-34(17)2)35-13-21(29(39)33-12-20-22(31)10-19(30)11-23(20)32)27(38)28(25(35)15-36)40-16-18-6-4-3-5-7-18/h3-11,13,15,17,24,26,37H,12,14,16H2,1-2H3,(H,33,39).

What are the key properties of 6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide?

6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 555.55 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-formyl-1-(4-hydroxy-1,7-dimethyl-2,3,4,7-tetrahydroazepin-3-yl)-4-oxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 163235291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).