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

C25H27NO3 — CID 26342789

IUPAC(1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
SMILESCOc1ccccc1CN1CCOc2ccc([C@@H](O)Cc3ccccc3)cc2C1
InChIInChI=1S/C25H27NO3/c1-28-24-10-6-5-9-21(24)17-26-13-14-29-25-12-11-20(16-22(25)18-26)23(27)15-19-7-3-2-4-8-19/h2-12,16,23,27H,13-15,17-18H2,1H3/t23-/m0/s1
InChIKeyMLYFKRHRRKGQMW-QHCPKHFHSA-N
MW389.50 g/mol
LogP4.37
Rot. Bonds6

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

(1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol (PubChem CID 26342789) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol.

Molecular Properties

Compound Name(1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
PubChem CID26342789
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
SMILESCOc1ccccc1CN1CCOc2ccc([C@@H](O)Cc3ccccc3)cc2C1
InChIInChI=1S/C25H27NO3/c1-28-24-10-6-5-9-21(24)17-26-13-14-29-25-12-11-20(16-22(25)18-26)23(27)15-19-7-3-2-4-8-19/h2-12,16,23,27H,13-15,17-18H2,1H3/t23-/m0/s1
InChIKeyMLYFKRHRRKGQMW-QHCPKHFHSA-N
XLogP4.37
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
3-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 45171845
3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 45175792
(1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 42348143
3-[[7-[(1R)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167027
3-[[7-[(1S)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167023
(1R)-2-phenyl-1-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42166084
4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol
CID 74844676
(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)-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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?
The IUPAC name of (1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol (CID 26342789) is (1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol.
What is the SMILES notation for (1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?
The canonical SMILES for (1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol is COc1ccccc1CN1CCOc2ccc([C@@H](O)Cc3ccccc3)cc2C1.
What is the InChIKey of (1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?
The InChIKey is MLYFKRHRRKGQMW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27NO3/c1-28-24-10-6-5-9-21(24)17-26-13-14-29-25-12-11-20(16-22(25)18-26)23(27)15-19-7-3-2-4-8-19/h2-12,16,23,27H,13-15,17-18H2,1H3/t23-/m0/s1.
What are the key properties of (1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?
(1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol has a molecular weight of 389.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol is sourced from PubChem (CID 26342789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).