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

C26H20F3N3O3 — CID 46940004

IUPAC2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)C(F)(F)F)cc3)CCO4)cc2[nH]1
InChIInChI=1S/C26H20F3N3O3/c1-15-30-21-8-6-19(13-22(21)31-15)18-7-9-23-20(12-18)14-32(10-11-35-23)25(34)17-4-2-16(3-5-17)24(33)26(27,28)29/h2-9,12-13H,10-11,14H2,1H3,(H,30,31)
InChIKeyIXENPKUVLGSVDO-UHFFFAOYSA-N
MW479.46 g/mol
LogP5.32
Rot. Bonds3

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

2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone (PubChem CID 46940004) has the molecular formula C26H20F3N3O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
PubChem CID46940004
Molecular FormulaC26H20F3N3O3
Molecular Weight479.46 g/mol
Exact Mass479.15
IUPAC Name2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)C(F)(F)F)cc3)CCO4)cc2[nH]1
InChIInChI=1S/C26H20F3N3O3/c1-15-30-21-8-6-19(13-22(21)31-15)18-7-9-23-20(12-18)14-32(10-11-35-23)25(34)17-4-2-16(3-5-17)24(33)26(27,28)29/h2-9,12-13H,10-11,14H2,1H3,(H,30,31)
InChIKeyIXENPKUVLGSVDO-UHFFFAOYSA-N
XLogP5.32
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone (CID 46940004) is 2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)C(F)(F)F)cc3)CCO4)cc2[nH]1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The InChIKey is IXENPKUVLGSVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3/c1-15-30-21-8-6-19(13-22(21)31-15)18-7-9-23-20(12-18)14-32(10-11-35-23)25(34)17-4-2-16(3-5-17)24(33)26(27,28)29/h2-9,12-13H,10-11,14H2,1H3,(H,30,31).
What are the key properties of 2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone has a molecular weight of 479.46 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone is sourced from PubChem (CID 46940004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).