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

C24H18F3N3O2 — CID 59604689

IUPAC[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIInChI=1S/C24H18F3N3O2/c25-24(26,27)19-5-1-15(2-6-19)23(31)30-9-10-32-22-8-4-16(11-18(22)13-30)17-3-7-20-21(12-17)29-14-28-20/h1-8,11-12,14H,9-10,13H2,(H,28,29)
InChIKeyCXWNDVAYTGMYND-UHFFFAOYSA-N
MW437.42 g/mol
LogP5.28
Rot. Bonds2

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

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 59604689) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID59604689
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIInChI=1S/C24H18F3N3O2/c25-24(26,27)19-5-1-15(2-6-19)23(31)30-9-10-32-22-8-4-16(11-18(22)13-30)17-3-7-20-21(12-17)29-14-28-20/h1-8,11-12,14H,9-10,13H2,(H,28,29)
InChIKeyCXWNDVAYTGMYND-UHFFFAOYSA-N
XLogP5.28
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone 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 [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 59604689) is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1.
What is the InChIKey of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is CXWNDVAYTGMYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c25-24(26,27)19-5-1-15(2-6-19)23(31)30-9-10-32-22-8-4-16(11-18(22)13-30)17-3-7-20-21(12-17)29-14-28-20/h1-8,11-12,14H,9-10,13H2,(H,28,29).
What are the key properties of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 437.42 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 59604689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).