1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone

C25H18F3N3O3 — CID 59604532

IUPAC1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIInChI=1S/C25H18F3N3O3/c26-25(27,28)23(32)15-1-3-16(4-2-15)24(33)31-9-10-34-22-8-6-17(11-19(22)13-31)18-5-7-20-21(12-18)30-14-29-20/h1-8,11-12,14H,9-10,13H2,(H,29,30)
InChIKeyFAAKJGPREIVWGY-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.01
Rot. Bonds3

About 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone

1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone (PubChem CID 59604532) has the molecular formula C25H18F3N3O3 and a molecular weight of 465.43 g/mol. Its IUPAC name is 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone
PubChem CID59604532
Molecular FormulaC25H18F3N3O3
Molecular Weight465.43 g/mol
Exact Mass465.13
IUPAC Name1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIInChI=1S/C25H18F3N3O3/c26-25(27,28)23(32)15-1-3-16(4-2-15)24(33)31-9-10-34-22-8-6-17(11-19(22)13-31)18-5-7-20-21(12-18)30-14-29-20/h1-8,11-12,14H,9-10,13H2,(H,29,30)
InChIKeyFAAKJGPREIVWGY-UHFFFAOYSA-N
XLogP5.01
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone (CID 59604532) is 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone is O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1.
What is the InChIKey of 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone?
The InChIKey is FAAKJGPREIVWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O3/c26-25(27,28)23(32)15-1-3-16(4-2-15)24(33)31-9-10-34-22-8-6-17(11-19(22)13-31)18-5-7-20-21(12-18)30-14-29-20/h1-8,11-12,14H,9-10,13H2,(H,29,30).
What are the key properties of 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone?
1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone has a molecular weight of 465.43 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 59604532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).