3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol

C21H21NO2S — CID 26350286

IUPAC3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
SMILESCc1ccc2c(c1)CN(Cc1cccc(O)c1)C[C@@H](c1ccsc1)O2
InChIInChI=1S/C21H21NO2S/c1-15-5-6-20-18(9-15)12-22(11-16-3-2-4-19(23)10-16)13-21(24-20)17-7-8-25-14-17/h2-10,14,21,23H,11-13H2,1H3/t21-/m0/s1
InChIKeyONKXAGIJFUJGMC-NRFANRHFSA-N
MW351.47 g/mol
LogP4.90
Rot. Bonds3

About 3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol

3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol (PubChem CID 26350286) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
PubChem CID26350286
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
SMILESCc1ccc2c(c1)CN(Cc1cccc(O)c1)C[C@@H](c1ccsc1)O2
InChIInChI=1S/C21H21NO2S/c1-15-5-6-20-18(9-15)12-22(11-16-3-2-4-19(23)10-16)13-21(24-20)17-7-8-25-14-17/h2-10,14,21,23H,11-13H2,1H3/t21-/m0/s1
InChIKeyONKXAGIJFUJGMC-NRFANRHFSA-N
XLogP4.90
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The IUPAC name of 3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol (CID 26350286) is 3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol.
What is the SMILES notation for 3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The canonical SMILES for 3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol is Cc1ccc2c(c1)CN(Cc1cccc(O)c1)C[C@@H](c1ccsc1)O2.
What is the InChIKey of 3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The InChIKey is ONKXAGIJFUJGMC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-15-5-6-20-18(9-15)12-22(11-16-3-2-4-19(23)10-16)13-21(24-20)17-7-8-25-14-17/h2-10,14,21,23H,11-13H2,1H3/t21-/m0/s1.
What are the key properties of 3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol has a molecular weight of 351.47 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol is sourced from PubChem (CID 26350286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).