8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one

C21H18F3N3O2 — CID 71448373

IUPAC8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one
SMILESCn1cc(-c2ccc3c(c2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)COC3)cn1
InChIInChI=1S/C21H18F3N3O2/c1-26-11-17(9-25-26)15-4-5-16-12-29-13-20(28)27(19(16)8-15)10-14-2-6-18(7-3-14)21(22,23)24/h2-9,11H,10,12-13H2,1H3
InChIKeyJEFBSJHNCUTZRP-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.17
Rot. Bonds3

About 8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one

8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one (PubChem CID 71448373) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one
PubChem CID71448373
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one
SMILESCn1cc(-c2ccc3c(c2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)COC3)cn1
InChIInChI=1S/C21H18F3N3O2/c1-26-11-17(9-25-26)15-4-5-16-12-29-13-20(28)27(19(16)8-15)10-14-2-6-18(7-3-14)21(22,23)24/h2-9,11H,10,12-13H2,1H3
InChIKeyJEFBSJHNCUTZRP-UHFFFAOYSA-N
XLogP4.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one (CID 71448373) is 8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one is Cn1cc(-c2ccc3c(c2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)COC3)cn1.
What is the InChIKey of 8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one?
The InChIKey is JEFBSJHNCUTZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-26-11-17(9-25-26)15-4-5-16-12-29-13-20(28)27(19(16)8-15)10-14-2-6-18(7-3-14)21(22,23)24/h2-9,11H,10,12-13H2,1H3.
What are the key properties of 8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one?
8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one has a molecular weight of 401.39 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71448373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).