2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid

C19H20N2O4 — CID 50807141

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(N2CCOc3ccccc3C2)c(C(=O)O)c1
InChIInChI=1S/C19H20N2O4/c1-2-18(22)20-14-7-8-16(15(11-14)19(23)24)21-9-10-25-17-6-4-3-5-13(17)12-21/h3-8,11H,2,9-10,12H2,1H3,(H,20,22)(H,23,24)
InChIKeyBYPHRHGIXIRFEW-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.13
Rot. Bonds4

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid (PubChem CID 50807141) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid
PubChem CID50807141
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(N2CCOc3ccccc3C2)c(C(=O)O)c1
InChIInChI=1S/C19H20N2O4/c1-2-18(22)20-14-7-8-16(15(11-14)19(23)24)21-9-10-25-17-6-4-3-5-13(17)12-21/h3-8,11H,2,9-10,12H2,1H3,(H,20,22)(H,23,24)
InChIKeyBYPHRHGIXIRFEW-UHFFFAOYSA-N
XLogP3.13
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid (CID 50807141) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid is CCC(=O)Nc1ccc(N2CCOc3ccccc3C2)c(C(=O)O)c1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid?
The InChIKey is BYPHRHGIXIRFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-2-18(22)20-14-7-8-16(15(11-14)19(23)24)21-9-10-25-17-6-4-3-5-13(17)12-21/h3-8,11H,2,9-10,12H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid is sourced from PubChem (CID 50807141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).