3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one

C11H11NO3 — CID 70394255

IUPAC3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one
SMILESO=C1NC2CCOc3ccccc3C2O1
InChIInChI=1S/C11H11NO3/c13-11-12-8-5-6-14-9-4-2-1-3-7(9)10(8)15-11/h1-4,8,10H,5-6H2,(H,12,13)
InChIKeySNJRRFKYIJEWPH-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.62
Rot. Bonds

About 3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one

3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one (PubChem CID 70394255) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one
PubChem CID70394255
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one
SMILESO=C1NC2CCOc3ccccc3C2O1
InChIInChI=1S/C11H11NO3/c13-11-12-8-5-6-14-9-4-2-1-3-7(9)10(8)15-11/h1-4,8,10H,5-6H2,(H,12,13)
InChIKeySNJRRFKYIJEWPH-UHFFFAOYSA-N
XLogP1.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one?
The IUPAC name of 3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one (CID 70394255) is 3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one.
What is the SMILES notation for 3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one?
The canonical SMILES for 3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one is O=C1NC2CCOc3ccccc3C2O1.
What is the InChIKey of 3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one?
The InChIKey is SNJRRFKYIJEWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c13-11-12-8-5-6-14-9-4-2-1-3-7(9)10(8)15-11/h1-4,8,10H,5-6H2,(H,12,13).
What are the key properties of 3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one?
3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one has a molecular weight of 205.21 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,10b-tetrahydro-3H-[1]benzoxepino[4,5-d][1,3]oxazol-2-one is sourced from PubChem (CID 70394255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).