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

C23H19F3N2O2 — CID 172756929

IUPAC1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCOc2ccc(-c3cccnc3)cc2C1
InChIInChI=1S/C23H19F3N2O2/c24-23(25,26)20-6-3-16(4-7-20)12-22(29)28-10-11-30-21-8-5-17(13-19(21)15-28)18-2-1-9-27-14-18/h1-9,13-14H,10-12,15H2
InChIKeyLDNLKHICIADOSN-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.73
Rot. Bonds3

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

1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 172756929) has the molecular formula C23H19F3N2O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID172756929
Molecular FormulaC23H19F3N2O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Name1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCOc2ccc(-c3cccnc3)cc2C1
InChIInChI=1S/C23H19F3N2O2/c24-23(25,26)20-6-3-16(4-7-20)12-22(29)28-10-11-30-21-8-5-17(13-19(21)15-28)18-2-1-9-27-14-18/h1-9,13-14H,10-12,15H2
InChIKeyLDNLKHICIADOSN-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

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Related Compounds

2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 172815998
2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 71183652
(1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 71183295
1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 71487498
(R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 26357267
1-(8-deuterio-2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 175995822
2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 42318809
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 56757628
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586442
(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione
CID 95201585
N-methyl-N-[[4-(2-phenylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 90383719
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 56702888

Frequently Asked Questions

What is the IUPAC name of 1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (CID 172756929) is 1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1CCOc2ccc(-c3cccnc3)cc2C1.
What is the InChIKey of 1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LDNLKHICIADOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2/c24-23(25,26)20-6-3-16(4-7-20)12-22(29)28-10-11-30-21-8-5-17(13-19(21)15-28)18-2-1-9-27-14-18/h1-9,13-14H,10-12,15H2.
What are the key properties of 1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(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-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 172756929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).