methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate

C25H23NO5 — CID 71448698

IUPACmethyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3c(c2)N(Cc2cccc(OC)c2)C(=O)COC3)c1
InChIInChI=1S/C25H23NO5/c1-29-22-8-3-5-17(11-22)14-26-23-13-19(9-10-21(23)15-31-16-24(26)27)18-6-4-7-20(12-18)25(28)30-2/h3-13H,14-16H2,1-2H3
InChIKeyCSIADXKZDOYDKY-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.21
Rot. Bonds5

About methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate

methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate (PubChem CID 71448698) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate
PubChem CID71448698
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Namemethyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3c(c2)N(Cc2cccc(OC)c2)C(=O)COC3)c1
InChIInChI=1S/C25H23NO5/c1-29-22-8-3-5-17(11-22)14-26-23-13-19(9-10-21(23)15-31-16-24(26)27)18-6-4-7-20(12-18)25(28)30-2/h3-13H,14-16H2,1-2H3
InChIKeyCSIADXKZDOYDKY-UHFFFAOYSA-N
XLogP4.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate?
The IUPAC name of methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate (CID 71448698) is methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate.
What is the SMILES notation for methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate?
The canonical SMILES for methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate is COC(=O)c1cccc(-c2ccc3c(c2)N(Cc2cccc(OC)c2)C(=O)COC3)c1.
What is the InChIKey of methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate?
The InChIKey is CSIADXKZDOYDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-29-22-8-3-5-17(11-22)14-26-23-13-19(9-10-21(23)15-31-16-24(26)27)18-6-4-7-20(12-18)25(28)30-2/h3-13H,14-16H2,1-2H3.
What are the key properties of methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate?
methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate has a molecular weight of 417.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate is sourced from PubChem (CID 71448698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).