methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate

C28H29NO7S — CID 42500091

IUPACmethyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCOc2c(cc(-c3ccccc3C)cc2O[C@@H]2CCOC2)C1
InChIInChI=1S/C28H29NO7S/c1-19-7-3-4-8-23(19)20-15-21-17-29(37(31,32)26-10-6-5-9-24(26)28(30)33-2)12-14-35-27(21)25(16-20)36-22-11-13-34-18-22/h3-10,15-16,22H,11-14,17-18H2,1-2H3/t22-/m1/s1
InChIKeyZNXNISDHNQHONG-JOCHJYFZSA-N
MW523.61 g/mol
LogP4.20
Rot. Bonds6

About methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate

methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate (PubChem CID 42500091) has the molecular formula C28H29NO7S and a molecular weight of 523.61 g/mol. Its IUPAC name is methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
PubChem CID42500091
Molecular FormulaC28H29NO7S
Molecular Weight523.61 g/mol
Exact Mass523.17
IUPAC Namemethyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCOc2c(cc(-c3ccccc3C)cc2O[C@@H]2CCOC2)C1
InChIInChI=1S/C28H29NO7S/c1-19-7-3-4-8-23(19)20-15-21-17-29(37(31,32)26-10-6-5-9-24(26)28(30)33-2)12-14-35-27(21)25(16-20)36-22-11-13-34-18-22/h3-10,15-16,22H,11-14,17-18H2,1-2H3/t22-/m1/s1
InChIKeyZNXNISDHNQHONG-JOCHJYFZSA-N
XLogP4.20
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate with MolForge

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Related Compounds

4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42372636
[7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42483230
4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42329919
4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42246050
7-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42407810
4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42370672
7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45206022
7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42482638
4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45209409
1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 26363117
1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 45201710
[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 45192242

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate?
The IUPAC name of methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate (CID 42500091) is methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCOc2c(cc(-c3ccccc3C)cc2O[C@@H]2CCOC2)C1.
What is the InChIKey of methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate?
The InChIKey is ZNXNISDHNQHONG-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29NO7S/c1-19-7-3-4-8-23(19)20-15-21-17-29(37(31,32)26-10-6-5-9-24(26)28(30)33-2)12-14-35-27(21)25(16-20)36-22-11-13-34-18-22/h3-10,15-16,22H,11-14,17-18H2,1-2H3/t22-/m1/s1.
What are the key properties of methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate?
methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate has a molecular weight of 523.61 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate is sourced from PubChem (CID 42500091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).