1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone

C23H19F3N2O2 — CID 162663630

IUPAC1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C23H19F3N2O2/c24-23(25,26)20-3-1-2-16(12-20)13-22(29)28-10-11-30-21-5-4-18(14-19(21)15-28)17-6-8-27-9-7-17/h1-9,12,14H,10-11,13,15H2
InChIKeyHQEUKJIRGINGJB-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.73
Rot. Bonds3

About 1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone

1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 162663630) has the molecular formula C23H19F3N2O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID162663630
Molecular FormulaC23H19F3N2O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Name1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C23H19F3N2O2/c24-23(25,26)20-3-1-2-16(12-20)13-22(29)28-10-11-30-21-5-4-18(14-19(21)15-28)17-6-8-27-9-7-17/h1-9,12,14H,10-11,13,15H2
InChIKeyHQEUKJIRGINGJB-UHFFFAOYSA-N
XLogP4.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

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AM432 sodium
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7-[4-(Trifluoromethoxy)phenyl]-4-[[3-(trifluoromethyl)pyridin-2-yl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
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1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-phenylethanone chloride
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2,2,2-trifluoro-1-[4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (CID 162663630) is 1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1.
What is the InChIKey of 1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is HQEUKJIRGINGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2/c24-23(25,26)20-3-1-2-16(12-20)13-22(29)28-10-11-30-21-5-4-18(14-19(21)15-28)17-6-8-27-9-7-17/h1-9,12,14H,10-11,13,15H2.
What are the key properties of 1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 412.41 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 162663630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).