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

C27H22F3N3O2 — CID 59604905

IUPAC[7-(2-cyclopropyl-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(C5CC5)[nH]c4c3)cc2C1
InChIInChI=1S/C27H22F3N3O2/c28-27(29,30)21-7-3-17(4-8-21)26(34)33-11-12-35-24-10-6-18(13-20(24)15-33)19-5-9-22-23(14-19)32-25(31-22)16-1-2-16/h3-10,13-14,16H,1-2,11-12,15H2,(H,31,32)
InChIKeyNNGUFOLQXIWDEU-UHFFFAOYSA-N
MW477.49 g/mol
LogP6.16
Rot. Bonds3

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

[7-(2-cyclopropyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 59604905) has the molecular formula C27H22F3N3O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is [7-(2-cyclopropyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[7-(2-cyclopropyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID59604905
Molecular FormulaC27H22F3N3O2
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Name[7-(2-cyclopropyl-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(C5CC5)[nH]c4c3)cc2C1
InChIInChI=1S/C27H22F3N3O2/c28-27(29,30)21-7-3-17(4-8-21)26(34)33-11-12-35-24-10-6-18(13-20(24)15-33)19-5-9-22-23(14-19)32-25(31-22)16-1-2-16/h3-10,13-14,16H,1-2,11-12,15H2,(H,31,32)
InChIKeyNNGUFOLQXIWDEU-UHFFFAOYSA-N
XLogP6.16
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-(2-cyclopropyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [7-(2-cyclopropyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 59604905) is [7-(2-cyclopropyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [7-(2-cyclopropyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [7-(2-cyclopropyl-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(C5CC5)[nH]c4c3)cc2C1.
What is the InChIKey of [7-(2-cyclopropyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is NNGUFOLQXIWDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2/c28-27(29,30)21-7-3-17(4-8-21)26(34)33-11-12-35-24-10-6-18(13-20(24)15-33)19-5-9-22-23(14-19)32-25(31-22)16-1-2-16/h3-10,13-14,16H,1-2,11-12,15H2,(H,31,32).
What are the key properties of [7-(2-cyclopropyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?
[7-(2-cyclopropyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 477.49 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-cyclopropyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 59604905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).