4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

C30H30F3N5O3 — CID 155382182

About 4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 155382182) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is 4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 155382182
• Molecular Formula: C30H30F3N5O3
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.23
• IUPAC Name: 4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: COc1ccc2c(c1)C(N1CCOc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C1=O)CCC2
• InChI: InChI=1S/C30H30F3N5O3/c1-18-34-9-10-37(18)16-19-13-23(25-17-36(2)35-28(25)30(31,32)33)27-24(14-19)29(39)38(11-12-41-27)26-6-4-5-20-7-8-21(40-3)15-22(20)26/h7-10,13-15,17,26H,4-6,11-12,16H2,1-3H3
• InChIKey: IGAOEWLHZMAHFW-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 74.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 155382182) is 4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is COc1ccc2c(c1)C(N1CCOc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C1=O)CCC2.

What is the InChIKey of 4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is IGAOEWLHZMAHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3/c1-18-34-9-10-37(18)16-19-13-23(25-17-36(2)35-28(25)30(31,32)33)27-24(14-19)29(39)38(11-12-41-27)26-6-4-5-20-7-8-21(40-3)15-22(20)26/h7-10,13-15,17,26H,4-6,11-12,16H2,1-3H3.

What are the key properties of 4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 565.60 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 155382182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).