(1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C21H18F3N3O3 — CID 71183279

IUPAC(1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCn1cc(C(=O)N2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2)cn1
InChIInChI=1S/C21H18F3N3O3/c1-26-12-17(11-25-26)20(28)27-8-9-29-19-7-4-15(10-16(19)13-27)14-2-5-18(6-3-14)30-21(22,23)24/h2-7,10-12H,8-9,13H2,1H3
InChIKeyGAWJPDBFCNUFJB-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.02
Rot. Bonds3

About (1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 71183279) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID71183279
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name(1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCn1cc(C(=O)N2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2)cn1
InChIInChI=1S/C21H18F3N3O3/c1-26-12-17(11-25-26)20(28)27-8-9-29-19-7-4-15(10-16(19)13-27)14-2-5-18(6-3-14)30-21(22,23)24/h2-7,10-12H,8-9,13H2,1H3
InChIKeyGAWJPDBFCNUFJB-UHFFFAOYSA-N
XLogP4.02
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 71183279) is (1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cn1cc(C(=O)N2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is GAWJPDBFCNUFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-26-12-17(11-25-26)20(28)27-8-9-29-19-7-4-15(10-16(19)13-27)14-2-5-18(6-3-14)30-21(22,23)24/h2-7,10-12H,8-9,13H2,1H3.
What are the key properties of (1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 417.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 71183279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).