methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate

C18H21NO4S — CID 95227535

IUPACmethyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1
InChIInChI=1S/C18H21NO4S/c1-11-4-5-16(24-11)13-8-14-10-19(12(2)18(21)22-3)6-7-23-17(14)15(20)9-13/h4-5,8-9,12,20H,6-7,10H2,1-3H3/t12-/m1/s1
InChIKeyISJCFSMSIIDMQP-GFCCVEGCSA-N
MW347.44 g/mol
LogP3.19
Rot. Bonds3

About methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate

methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate (PubChem CID 95227535) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate
PubChem CID95227535
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1
InChIInChI=1S/C18H21NO4S/c1-11-4-5-16(24-11)13-8-14-10-19(12(2)18(21)22-3)6-7-23-17(14)15(20)9-13/h4-5,8-9,12,20H,6-7,10H2,1-3H3/t12-/m1/s1
InChIKeyISJCFSMSIIDMQP-GFCCVEGCSA-N
XLogP3.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate?
The IUPAC name of methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate (CID 95227535) is methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate is COC(=O)[C@@H](C)N1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1.
What is the InChIKey of methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate?
The InChIKey is ISJCFSMSIIDMQP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-11-4-5-16(24-11)13-8-14-10-19(12(2)18(21)22-3)6-7-23-17(14)15(20)9-13/h4-5,8-9,12,20H,6-7,10H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate?
methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate has a molecular weight of 347.44 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate is sourced from PubChem (CID 95227535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).