methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate

C21H21N3O4 — CID 42685305

IUPACmethyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate
SMILESCOC(=O)CC(=O)Nc1ccc2c(c1)C(N1CCCC1)=Nc1ccccc1O2
InChIInChI=1S/C21H21N3O4/c1-27-20(26)13-19(25)22-14-8-9-17-15(12-14)21(24-10-4-5-11-24)23-16-6-2-3-7-18(16)28-17/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,22,25)
InChIKeyZURUVJLIKXMUNB-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.47
Rot. Bonds3

About methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate

methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate (PubChem CID 42685305) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate
PubChem CID42685305
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate
SMILESCOC(=O)CC(=O)Nc1ccc2c(c1)C(N1CCCC1)=Nc1ccccc1O2
InChIInChI=1S/C21H21N3O4/c1-27-20(26)13-19(25)22-14-8-9-17-15(12-14)21(24-10-4-5-11-24)23-16-6-2-3-7-18(16)28-17/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,22,25)
InChIKeyZURUVJLIKXMUNB-UHFFFAOYSA-N
XLogP3.47
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate?
The IUPAC name of methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate (CID 42685305) is methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate?
The canonical SMILES for methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate is COC(=O)CC(=O)Nc1ccc2c(c1)C(N1CCCC1)=Nc1ccccc1O2.
What is the InChIKey of methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate?
The InChIKey is ZURUVJLIKXMUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-20(26)13-19(25)22-14-8-9-17-15(12-14)21(24-10-4-5-11-24)23-16-6-2-3-7-18(16)28-17/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,22,25).
What are the key properties of methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate?
methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate has a molecular weight of 379.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate is sourced from PubChem (CID 42685305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).