methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate

C20H21NO4 — CID 139023814

IUPACmethyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(c1ccc(C(C)C)cc1)C(=O)CO2
InChIInChI=1S/C20H21NO4/c1-13(2)14-4-7-17(8-5-14)21-11-16-10-15(20(23)24-3)6-9-18(16)25-12-19(21)22/h4-10,13H,11-12H2,1-3H3
InChIKeyWAFPVHNYISEBJQ-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.52
Rot. Bonds3

About methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate

methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate (PubChem CID 139023814) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate
PubChem CID139023814
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(c1ccc(C(C)C)cc1)C(=O)CO2
InChIInChI=1S/C20H21NO4/c1-13(2)14-4-7-17(8-5-14)21-11-16-10-15(20(23)24-3)6-9-18(16)25-12-19(21)22/h4-10,13H,11-12H2,1-3H3
InChIKeyWAFPVHNYISEBJQ-UHFFFAOYSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate?
The IUPAC name of methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate (CID 139023814) is methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate.
What is the SMILES notation for methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate?
The canonical SMILES for methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate is COC(=O)c1ccc2c(c1)CN(c1ccc(C(C)C)cc1)C(=O)CO2.
What is the InChIKey of methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate?
The InChIKey is WAFPVHNYISEBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(2)14-4-7-17(8-5-14)21-11-16-10-15(20(23)24-3)6-9-18(16)25-12-19(21)22/h4-10,13H,11-12H2,1-3H3.
What are the key properties of methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate?
methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate is sourced from PubChem (CID 139023814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).