6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one

C12H15N3O3 — CID 115425570

IUPAC6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N1CCCOCC1
InChIInChI=1S/C12H15N3O3/c13-8-6-11-9(14-12(16)18-11)7-10(8)15-2-1-4-17-5-3-15/h6-7H,1-5,13H2,(H,14,16)
InChIKeyKUYDADZBNWMQBQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.93
Rot. Bonds1

About 6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one

6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 115425570) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one
PubChem CID115425570
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N1CCCOCC1
InChIInChI=1S/C12H15N3O3/c13-8-6-11-9(14-12(16)18-11)7-10(8)15-2-1-4-17-5-3-15/h6-7H,1-5,13H2,(H,14,16)
InChIKeyKUYDADZBNWMQBQ-UHFFFAOYSA-N
XLogP0.93
TPSA84.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one (CID 115425570) is 6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1N1CCCOCC1.
What is the InChIKey of 6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is KUYDADZBNWMQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-8-6-11-9(14-12(16)18-11)7-10(8)15-2-1-4-17-5-3-15/h6-7H,1-5,13H2,(H,14,16).
What are the key properties of 6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one?
6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 249.27 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(1,4-oxazepan-4-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).