3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid

C13H14INO4 — CID 22905321

IUPAC3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid
SMILESCC1CN(CCC(=O)O)C(=O)c2cc(I)ccc2O1
InChIInChI=1S/C13H14INO4/c1-8-7-15(5-4-12(16)17)13(18)10-6-9(14)2-3-11(10)19-8/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyYULUVVDVBMEANC-UHFFFAOYSA-N
MW375.16 g/mol
LogP1.99
Rot. Bonds3

About 3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid

3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid (PubChem CID 22905321) has the molecular formula C13H14INO4 and a molecular weight of 375.16 g/mol. Its IUPAC name is 3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid
PubChem CID22905321
Molecular FormulaC13H14INO4
Molecular Weight375.16 g/mol
Exact Mass375.00
IUPAC Name3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid
SMILESCC1CN(CCC(=O)O)C(=O)c2cc(I)ccc2O1
InChIInChI=1S/C13H14INO4/c1-8-7-15(5-4-12(16)17)13(18)10-6-9(14)2-3-11(10)19-8/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyYULUVVDVBMEANC-UHFFFAOYSA-N
XLogP1.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid?
The IUPAC name of 3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid (CID 22905321) is 3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid.
What is the SMILES notation for 3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid?
The canonical SMILES for 3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid is CC1CN(CCC(=O)O)C(=O)c2cc(I)ccc2O1.
What is the InChIKey of 3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid?
The InChIKey is YULUVVDVBMEANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO4/c1-8-7-15(5-4-12(16)17)13(18)10-6-9(14)2-3-11(10)19-8/h2-3,6,8H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid?
3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid has a molecular weight of 375.16 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-iodo-2-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanoic acid is sourced from PubChem (CID 22905321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).