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

C23H21F3N2O2 — CID 26357267

IUPAC(R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESO[C@@H](c1cccnc1)c1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)CCO2
InChIInChI=1S/C23H21F3N2O2/c24-23(25,26)20-6-3-16(4-7-20)14-28-10-11-30-21-8-5-17(12-19(21)15-28)22(29)18-2-1-9-27-13-18/h1-9,12-13,22,29H,10-11,14-15H2/t22-/m1/s1
InChIKeyARSUKUVINRYDAU-JOCHJYFZSA-N
MW414.43 g/mol
LogP4.58
Rot. Bonds4

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

(R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (PubChem CID 26357267) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is (R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.

Molecular Properties

Compound Name(R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
PubChem CID26357267
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name(R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESO[C@@H](c1cccnc1)c1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)CCO2
InChIInChI=1S/C23H21F3N2O2/c24-23(25,26)20-6-3-16(4-7-20)14-28-10-11-30-21-8-5-17(12-19(21)15-28)22(29)18-2-1-9-27-13-18/h1-9,12-13,22,29H,10-11,14-15H2/t22-/m1/s1
InChIKeyARSUKUVINRYDAU-JOCHJYFZSA-N
XLogP4.58
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 45166488
[4-[(1-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-3-ylmethanol
CID 126464013
(S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol
CID 42277346
[4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol
CID 118756708
3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 126464804
7-[(R)-ethoxy(phenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42171406
(1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 42348143
1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 172756929
3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine
CID 134122732
1-[[4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
CID 42171977
(1R)-2-phenyl-1-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42166084
1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one;dihydrochloride
CID 18620913

Frequently Asked Questions

What is the IUPAC name of (R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The IUPAC name of (R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (CID 26357267) is (R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.
What is the SMILES notation for (R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The canonical SMILES for (R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is O[C@@H](c1cccnc1)c1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)CCO2.
What is the InChIKey of (R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The InChIKey is ARSUKUVINRYDAU-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c24-23(25,26)20-6-3-16(4-7-20)14-28-10-11-30-21-8-5-17(12-19(21)15-28)22(29)18-2-1-9-27-13-18/h1-9,12-13,22,29H,10-11,14-15H2/t22-/m1/s1.
What are the key properties of (R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
(R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol has a molecular weight of 414.43 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is sourced from PubChem (CID 26357267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).