propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate

C21H22N2O5 — CID 18200436

IUPACpropan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CN2C(=O)CCOc3ccccc32)cc1
InChIInChI=1S/C21H22N2O5/c1-14(2)28-21(26)15-7-9-16(10-8-15)22-19(24)13-23-17-5-3-4-6-18(17)27-12-11-20(23)25/h3-10,14H,11-13H2,1-2H3,(H,22,24)
InChIKeyCYGNAWWGNLMURA-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.01
Rot. Bonds5

About propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate

propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate (PubChem CID 18200436) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate
PubChem CID18200436
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namepropan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CN2C(=O)CCOc3ccccc32)cc1
InChIInChI=1S/C21H22N2O5/c1-14(2)28-21(26)15-7-9-16(10-8-15)22-19(24)13-23-17-5-3-4-6-18(17)27-12-11-20(23)25/h3-10,14H,11-13H2,1-2H3,(H,22,24)
InChIKeyCYGNAWWGNLMURA-UHFFFAOYSA-N
XLogP3.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630498
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630496
N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9038995
N-(4-methyl-3-sulfamoylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9257128
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 25495028
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959266
N-(2-chlorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9032039
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 18109160
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630923
N-[(1S)-1-(furan-2-yl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9482186

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate (CID 18200436) is propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CN2C(=O)CCOc3ccccc32)cc1.
What is the InChIKey of propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate?
The InChIKey is CYGNAWWGNLMURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-14(2)28-21(26)15-7-9-16(10-8-15)22-19(24)13-23-17-5-3-4-6-18(17)27-12-11-20(23)25/h3-10,14H,11-13H2,1-2H3,(H,22,24).
What are the key properties of propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate?
propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 18200436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).