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

C27H27F3N6O2 — CID 155382297

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

2-methyl-7-[(2-methylimidazol-1-yl)methyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 155382297) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 2-methyl-7-[(2-methylimidazol-1-yl)methyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 2-methyl-7-[(2-methylimidazol-1-yl)methyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 155382297
• Molecular Formula: C27H27F3N6O2
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.21
• IUPAC Name: 2-methyl-7-[(2-methylimidazol-1-yl)methyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: Cc1ccnc(CN2CC(C)Oc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C27H27F3N6O2/c1-16-5-6-32-20(9-16)14-36-12-17(2)38-24-21(23-15-34(4)33-25(23)27(28,29)30)10-19(11-22(24)26(36)37)13-35-8-7-31-18(35)3/h5-11,15,17H,12-14H2,1-4H3
• InChIKey: ZWUJWNFFTHZKDG-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methyl-7-[(2-methylimidazol-1-yl)methyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 155382297) is 2-methyl-7-[(2-methylimidazol-1-yl)methyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

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

The canonical SMILES for 2-methyl-7-[(2-methylimidazol-1-yl)methyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1ccnc(CN2CC(C)Oc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)c1.

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

The InChIKey is ZWUJWNFFTHZKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-16-5-6-32-20(9-16)14-36-12-17(2)38-24-21(23-15-34(4)33-25(23)27(28,29)30)10-19(11-22(24)26(36)37)13-35-8-7-31-18(35)3/h5-11,15,17H,12-14H2,1-4H3.

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

2-methyl-7-[(2-methylimidazol-1-yl)methyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 524.55 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-7-[(2-methylimidazol-1-yl)methyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 155382297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).