1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone

C14H17N3O2 — CID 82232882

IUPAC1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone
SMILESCC(=O)c1cccc2nc(N3CCCNCC3)oc12
InChIInChI=1S/C14H17N3O2/c1-10(18)11-4-2-5-12-13(11)19-14(16-12)17-8-3-6-15-7-9-17/h2,4-5,15H,3,6-9H2,1H3
InChIKeyHOFBWPFSKRUFNJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.83
Rot. Bonds2

About 1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone

1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone (PubChem CID 82232882) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone
PubChem CID82232882
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone
SMILESCC(=O)c1cccc2nc(N3CCCNCC3)oc12
InChIInChI=1S/C14H17N3O2/c1-10(18)11-4-2-5-12-13(11)19-14(16-12)17-8-3-6-15-7-9-17/h2,4-5,15H,3,6-9H2,1H3
InChIKeyHOFBWPFSKRUFNJ-UHFFFAOYSA-N
XLogP1.83
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone?
The IUPAC name of 1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone (CID 82232882) is 1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone.
What is the SMILES notation for 1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone?
The canonical SMILES for 1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone is CC(=O)c1cccc2nc(N3CCCNCC3)oc12.
What is the InChIKey of 1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone?
The InChIKey is HOFBWPFSKRUFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10(18)11-4-2-5-12-13(11)19-14(16-12)17-8-3-6-15-7-9-17/h2,4-5,15H,3,6-9H2,1H3.
What are the key properties of 1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone?
1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone has a molecular weight of 259.31 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4-diazepan-1-yl)-1,3-benzoxazol-7-yl]ethanone is sourced from PubChem (CID 82232882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).