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

C21H16F3N3O3 — CID 59604870

IUPAC2,2,2-trifluoro-1-[4-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3cn[nH]c3)cc2C1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)19(28)13-1-3-14(4-2-13)20(29)27-7-8-30-18-6-5-15(9-16(18)12-27)17-10-25-26-11-17/h1-6,9-11H,7-8,12H2,(H,25,26)
InChIKeyHGTXSCABVKRXHD-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.86
Rot. Bonds3

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

2,2,2-trifluoro-1-[4-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone (PubChem CID 59604870) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
PubChem CID59604870
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name2,2,2-trifluoro-1-[4-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3cn[nH]c3)cc2C1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)19(28)13-1-3-14(4-2-13)20(29)27-7-8-30-18-6-5-15(9-16(18)12-27)17-10-25-26-11-17/h1-6,9-11H,7-8,12H2,(H,25,26)
InChIKeyHGTXSCABVKRXHD-UHFFFAOYSA-N
XLogP3.86
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.86
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-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone (CID 59604870) is 2,2,2-trifluoro-1-[4-[7-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone is O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3cn[nH]c3)cc2C1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
The InChIKey is HGTXSCABVKRXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-21(23,24)19(28)13-1-3-14(4-2-13)20(29)27-7-8-30-18-6-5-15(9-16(18)12-27)17-10-25-26-11-17/h1-6,9-11H,7-8,12H2,(H,25,26).
What are the key properties of 2,2,2-trifluoro-1-[4-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone?
2,2,2-trifluoro-1-[4-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone has a molecular weight of 415.37 g/mol, XLogP of 3.86, 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-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone is sourced from PubChem (CID 59604870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).