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

C30H26ClF3N4O4 — CID 45166525

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

[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone (PubChem CID 45166525) has the molecular formula C30H26ClF3N4O4 and a molecular weight of 599.01 g/mol. Its IUPAC name is [7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

• Compound Name: [7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
• PubChem CID: 45166525
• Molecular Formula: C30H26ClF3N4O4
• Molecular Weight: 599.01 g/mol
• Exact Mass: 598.16
• IUPAC Name: [7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
• SMILES: O=C(c1ccccc1-n1cccn1)N1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OCC2CCCO2)C1
• InChI: InChI=1S/C30H26ClF3N4O4/c31-24-15-21(30(32,33)34)16-35-27(24)19-13-20-17-37(29(39)23-6-1-2-7-25(23)38-9-4-8-36-38)10-12-41-28(20)26(14-19)42-18-22-5-3-11-40-22/h1-2,4,6-9,13-16,22H,3,5,10-12,17-18H2
• InChIKey: AYDLBGOOBNGYOJ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.01
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone (CID 45166525) is [7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone.

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

The canonical SMILES for [7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone is O=C(c1ccccc1-n1cccn1)N1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OCC2CCCO2)C1.

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

The InChIKey is AYDLBGOOBNGYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N4O4/c31-24-15-21(30(32,33)34)16-35-27(24)19-13-20-17-37(29(39)23-6-1-2-7-25(23)38-9-4-8-36-38)10-12-41-28(20)26(14-19)42-18-22-5-3-11-40-22/h1-2,4,6-9,13-16,22H,3,5,10-12,17-18H2.

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

[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone has a molecular weight of 599.01 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 45166525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).