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

C26H26ClF3N4O4 — CID 45166007

IUPAC1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
SMILESCc1ccnn1CC(=O)N1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OCC2CCCO2)C1
InChIInChI=1S/C26H26ClF3N4O4/c1-16-4-5-32-34(16)14-23(35)33-6-8-37-25-18(13-33)9-17(10-22(25)38-15-20-3-2-7-36-20)24-21(27)11-19(12-31-24)26(28,29)30/h4-5,9-12,20H,2-3,6-8,13-15H2,1H3
InChIKeyWQTGYMZHFMGQNR-UHFFFAOYSA-N
MW550.97 g/mol
LogP4.90
Rot. Bonds6

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

1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone (PubChem CID 45166007) has the molecular formula C26H26ClF3N4O4 and a molecular weight of 550.97 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-(5-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
PubChem CID45166007
Molecular FormulaC26H26ClF3N4O4
Molecular Weight550.97 g/mol
Exact Mass550.16
IUPAC Name1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
SMILESCc1ccnn1CC(=O)N1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OCC2CCCO2)C1
InChIInChI=1S/C26H26ClF3N4O4/c1-16-4-5-32-34(16)14-23(35)33-6-8-37-25-18(13-33)9-17(10-22(25)38-15-20-3-2-7-36-20)24-21(27)11-19(12-31-24)26(28,29)30/h4-5,9-12,20H,2-3,6-8,13-15H2,1H3
InChIKeyWQTGYMZHFMGQNR-UHFFFAOYSA-N
XLogP4.90
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.97
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone with MolForge

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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-(5-methylpyrazol-1-yl)ethanone?
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-(5-methylpyrazol-1-yl)ethanone (CID 45166007) is 1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone.
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-(5-methylpyrazol-1-yl)ethanone?
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-(5-methylpyrazol-1-yl)ethanone is Cc1ccnn1CC(=O)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-(5-methylpyrazol-1-yl)ethanone?
The InChIKey is WQTGYMZHFMGQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O4/c1-16-4-5-32-34(16)14-23(35)33-6-8-37-25-18(13-33)9-17(10-22(25)38-15-20-3-2-7-36-20)24-21(27)11-19(12-31-24)26(28,29)30/h4-5,9-12,20H,2-3,6-8,13-15H2,1H3.
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-(5-methylpyrazol-1-yl)ethanone?
1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone has a molecular weight of 550.97 g/mol, XLogP of 4.90, 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-(5-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 45166007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).