4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C27H22F3N3O3 — CID 71183178

IUPAC4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1nccn1Cc1ccccc1
InChIInChI=1S/C27H22F3N3O3/c28-27(29,30)36-22-9-6-20(7-10-22)21-8-11-24-23(16-21)26(34)33(14-15-35-24)18-25-31-12-13-32(25)17-19-4-2-1-3-5-19/h1-13,16H,14-15,17-18H2
InChIKeyZVEQUAWXTHOYCG-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.53
Rot. Bonds6

About 4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183178) has the molecular formula C27H22F3N3O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183178
Molecular FormulaC27H22F3N3O3
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC Name4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1nccn1Cc1ccccc1
InChIInChI=1S/C27H22F3N3O3/c28-27(29,30)36-22-9-6-20(7-10-22)21-8-11-24-23(16-21)26(34)33(14-15-35-24)18-25-31-12-13-32(25)17-19-4-2-1-3-5-19/h1-13,16H,14-15,17-18H2
InChIKeyZVEQUAWXTHOYCG-UHFFFAOYSA-N
XLogP5.53
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183178) is 4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1nccn1Cc1ccccc1.
What is the InChIKey of 4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is ZVEQUAWXTHOYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3/c28-27(29,30)36-22-9-6-20(7-10-22)21-8-11-24-23(16-21)26(34)33(14-15-35-24)18-25-31-12-13-32(25)17-19-4-2-1-3-5-19/h1-13,16H,14-15,17-18H2.
What are the key properties of 4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 493.49 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).