Skip to content

2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid

C14H18N2O5 — CID 81084567

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N1CCOc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-20-9-11(13(17)18)15-14(19)16-6-7-21-12-5-3-2-4-10(12)8-16/h2-5,11H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyIJEGIZIYBUAYFH-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.69
Rot. Bonds4

About 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid

2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid (PubChem CID 81084567) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid
PubChem CID81084567
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N1CCOc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-20-9-11(13(17)18)15-14(19)16-6-7-21-12-5-3-2-4-10(12)8-16/h2-5,11H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyIJEGIZIYBUAYFH-UHFFFAOYSA-N
XLogP0.69
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid (CID 81084567) is 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid is COCC(NC(=O)N1CCOc2ccccc2C1)C(=O)O.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid?
The InChIKey is IJEGIZIYBUAYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-20-9-11(13(17)18)15-14(19)16-6-7-21-12-5-3-2-4-10(12)8-16/h2-5,11H,6-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid?
2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.69, 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-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid is sourced from PubChem (CID 81084567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.