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

C22H23NO3S — CID 29214286

IUPAC2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
SMILESCOc1cc(CN2Cc3cc(C)ccc3O[C@@H](c3ccsc3)C2)ccc1O
InChIInChI=1S/C22H23NO3S/c1-15-3-6-20-18(9-15)12-23(13-22(26-20)17-7-8-27-14-17)11-16-4-5-19(24)21(10-16)25-2/h3-10,14,22,24H,11-13H2,1-2H3/t22-/m1/s1
InChIKeyJUFFLAOQLOMYJB-JOCHJYFZSA-N
MW381.50 g/mol
LogP4.91
Rot. Bonds4

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

2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol (PubChem CID 29214286) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
PubChem CID29214286
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
SMILESCOc1cc(CN2Cc3cc(C)ccc3O[C@@H](c3ccsc3)C2)ccc1O
InChIInChI=1S/C22H23NO3S/c1-15-3-6-20-18(9-15)12-23(13-22(26-20)17-7-8-27-14-17)11-16-4-5-19(24)21(10-16)25-2/h3-10,14,22,24H,11-13H2,1-2H3/t22-/m1/s1
InChIKeyJUFFLAOQLOMYJB-JOCHJYFZSA-N
XLogP4.91
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-2-thiophen-3-yl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45179297
3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42321377
N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 45175228
4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methoxyphenol
CID 104961912
7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45227817
2-methoxy-4-(thiophen-3-ylmethyl)phenol
CID 175997325
2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482
4-[[(2R)-2-(3-fluorophenyl)morpholin-4-yl]methyl]-2-methoxyphenol
CID 124614792
2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980162
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenol
CID 82981625
N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide
CID 45218410
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82982082

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The IUPAC name of 2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol (CID 29214286) is 2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol is COc1cc(CN2Cc3cc(C)ccc3O[C@@H](c3ccsc3)C2)ccc1O.
What is the InChIKey of 2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The InChIKey is JUFFLAOQLOMYJB-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-15-3-6-20-18(9-15)12-23(13-22(26-20)17-7-8-27-14-17)11-16-4-5-19(24)21(10-16)25-2/h3-10,14,22,24H,11-13H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol has a molecular weight of 381.50 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol is sourced from PubChem (CID 29214286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).