2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one

C23H18F3N3O2 — CID 166804052

IUPAC2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
SMILESO=C1C(c2ccccc2C(F)(F)F)=C2N=C(N3CCCOCC3)N=C2c2ccccc21
InChIInChI=1S/C23H18F3N3O2/c24-23(25,26)17-9-4-3-8-16(17)18-20-19(14-6-1-2-7-15(14)21(18)30)27-22(28-20)29-10-5-12-31-13-11-29/h1-4,6-9H,5,10-13H2
InChIKeyHGBCKLHVBYLYNZ-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.19
Rot. Bonds1

About 2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one

2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one (PubChem CID 166804052) has the molecular formula C23H18F3N3O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
PubChem CID166804052
Molecular FormulaC23H18F3N3O2
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
SMILESO=C1C(c2ccccc2C(F)(F)F)=C2N=C(N3CCCOCC3)N=C2c2ccccc21
InChIInChI=1S/C23H18F3N3O2/c24-23(25,26)17-9-4-3-8-16(17)18-20-19(14-6-1-2-7-15(14)21(18)30)27-22(28-20)29-10-5-12-31-13-11-29/h1-4,6-9H,5,10-13H2
InChIKeyHGBCKLHVBYLYNZ-UHFFFAOYSA-N
XLogP4.19
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one (CID 166804052) is 2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one is O=C1C(c2ccccc2C(F)(F)F)=C2N=C(N3CCCOCC3)N=C2c2ccccc21.
What is the InChIKey of 2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The InChIKey is HGBCKLHVBYLYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2/c24-23(25,26)17-9-4-3-8-16(17)18-20-19(14-6-1-2-7-15(14)21(18)30)27-22(28-20)29-10-5-12-31-13-11-29/h1-4,6-9H,5,10-13H2.
What are the key properties of 2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one has a molecular weight of 425.41 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepan-4-yl)-4-[2-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 166804052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).