(1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol

C24H23F2NO2 — CID 42348143

IUPAC(1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
SMILESO[C@@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1cc(F)cc(F)c1)CCO2
InChIInChI=1S/C24H23F2NO2/c25-21-10-18(11-22(26)14-21)15-27-8-9-29-24-7-6-19(13-20(24)16-27)23(28)12-17-4-2-1-3-5-17/h1-7,10-11,13-14,23,28H,8-9,12,15-16H2/t23-/m0/s1
InChIKeyOPYYGOGXXGZZKL-QHCPKHFHSA-N
MW395.45 g/mol
LogP4.64
Rot. Bonds5

About (1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol

(1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol (PubChem CID 42348143) has the molecular formula C24H23F2NO2 and a molecular weight of 395.45 g/mol. Its IUPAC name is (1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol.

Molecular Properties

Compound Name(1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
PubChem CID42348143
Molecular FormulaC24H23F2NO2
Molecular Weight395.45 g/mol
Exact Mass395.17
IUPAC Name(1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
SMILESO[C@@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1cc(F)cc(F)c1)CCO2
InChIInChI=1S/C24H23F2NO2/c25-21-10-18(11-22(26)14-21)15-27-8-9-29-24-7-6-19(13-20(24)16-27)23(28)12-17-4-2-1-3-5-17/h1-7,10-11,13-14,23,28H,8-9,12,15-16H2/t23-/m0/s1
InChIKeyOPYYGOGXXGZZKL-QHCPKHFHSA-N
XLogP4.64
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol with MolForge

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Related Compounds

3-[[7-[(1S)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167023
3-[[7-[(1R)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167027
(1R)-2-phenyl-1-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42166084
(1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 42483481
2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 45193985
(1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 26342789
3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 126464804
(1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42169197
(1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42436323
(1S)-1-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 26341425
1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
CID 45173873
[4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol
CID 118756708

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?
The IUPAC name of (1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol (CID 42348143) is (1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol.
What is the SMILES notation for (1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?
The canonical SMILES for (1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol is O[C@@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1cc(F)cc(F)c1)CCO2.
What is the InChIKey of (1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?
The InChIKey is OPYYGOGXXGZZKL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23F2NO2/c25-21-10-18(11-22(26)14-21)15-27-8-9-29-24-7-6-19(13-20(24)16-27)23(28)12-17-4-2-1-3-5-17/h1-7,10-11,13-14,23,28H,8-9,12,15-16H2/t23-/m0/s1.
What are the key properties of (1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?
(1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol has a molecular weight of 395.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol is sourced from PubChem (CID 42348143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).