1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione

C14H15N3O3 — CID 79996159

IUPAC1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione
SMILESNc1cccc2oc(CN3C(=O)CCCCC3=O)nc12
InChIInChI=1S/C14H15N3O3/c15-9-4-3-5-10-14(9)16-11(20-10)8-17-12(18)6-1-2-7-13(17)19/h3-5H,1-2,6-8,15H2
InChIKeyNPXNUTMAQUUOGY-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.84
Rot. Bonds2

About 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione

1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione (PubChem CID 79996159) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione
PubChem CID79996159
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione
SMILESNc1cccc2oc(CN3C(=O)CCCCC3=O)nc12
InChIInChI=1S/C14H15N3O3/c15-9-4-3-5-10-14(9)16-11(20-10)8-17-12(18)6-1-2-7-13(17)19/h3-5H,1-2,6-8,15H2
InChIKeyNPXNUTMAQUUOGY-UHFFFAOYSA-N
XLogP1.84
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione
CID 79995211
2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione
CID 82346442
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,5-dione
CID 79997752
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-3-methylimidazolidin-2-one
CID 79995960
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione
CID 79996082
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510941
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-4-amine
CID 114462231
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione
CID 79999044
5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 115911994
2-[(3,3-dimethylmorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine
CID 79995381
2-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]-1,3-benzoxazol-4-amine
CID 103494165
2-[(3-methylthiomorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine
CID 79994794

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione?
The IUPAC name of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione (CID 79996159) is 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione.
What is the SMILES notation for 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione?
The canonical SMILES for 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione is Nc1cccc2oc(CN3C(=O)CCCCC3=O)nc12.
What is the InChIKey of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione?
The InChIKey is NPXNUTMAQUUOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c15-9-4-3-5-10-14(9)16-11(20-10)8-17-12(18)6-1-2-7-13(17)19/h3-5H,1-2,6-8,15H2.
What are the key properties of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione?
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione has a molecular weight of 273.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione is sourced from PubChem (CID 79996159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).