1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone

C25H24ClF3N4O4 — CID 45165962

About 1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone

1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone (PubChem CID 45165962) has the molecular formula C25H24ClF3N4O4 and a molecular weight of 536.94 g/mol. Its IUPAC name is 1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

• Compound Name: 1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
• PubChem CID: 45165962
• Molecular Formula: C25H24ClF3N4O4
• Molecular Weight: 536.94 g/mol
• Exact Mass: 536.14
• IUPAC Name: 1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
• SMILES: O=C(Cn1cccn1)N1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OCC2CCCO2)C1
• InChI: InChI=1S/C25H24ClF3N4O4/c26-20-11-18(25(27,28)29)12-30-23(20)16-9-17-13-32(22(34)14-33-5-2-4-31-33)6-8-36-24(17)21(10-16)37-15-19-3-1-7-35-19/h2,4-5,9-12,19H,1,3,6-8,13-15H2
• InChIKey: JSDXJJJHVQYGLS-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.94
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone?

The IUPAC name of 1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone (CID 45165962) is 1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone.

What is the SMILES notation for 1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone?

The canonical SMILES for 1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OCC2CCCO2)C1.

What is the InChIKey of 1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone?

The InChIKey is JSDXJJJHVQYGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4/c26-20-11-18(25(27,28)29)12-30-23(20)16-9-17-13-32(22(34)14-33-5-2-4-31-33)6-8-36-24(17)21(10-16)37-15-19-3-1-7-35-19/h2,4-5,9-12,19H,1,3,6-8,13-15H2.

What are the key properties of 1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone?

1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone has a molecular weight of 536.94 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 45165962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).