1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol

C11H12N2O2 — CID 3144348

IUPAC1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol
SMILESOC1COCc2nc3ccccc3n2C1
InChIInChI=1S/C11H12N2O2/c14-8-5-13-10-4-2-1-3-9(10)12-11(13)7-15-6-8/h1-4,8,14H,5-7H2
InChIKeyXRPGEEYBQKPKSC-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.93
Rot. Bonds

About 1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol

1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol (PubChem CID 3144348) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol.

Molecular Properties

Compound Name1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol
PubChem CID3144348
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol
SMILESOC1COCc2nc3ccccc3n2C1
InChIInChI=1S/C11H12N2O2/c14-8-5-13-10-4-2-1-3-9(10)12-11(13)7-15-6-8/h1-4,8,14H,5-7H2
InChIKeyXRPGEEYBQKPKSC-UHFFFAOYSA-N
XLogP0.93
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol?
The IUPAC name of 1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol (CID 3144348) is 1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol.
What is the SMILES notation for 1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol?
The canonical SMILES for 1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol is OC1COCc2nc3ccccc3n2C1.
What is the InChIKey of 1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol?
The InChIKey is XRPGEEYBQKPKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c14-8-5-13-10-4-2-1-3-9(10)12-11(13)7-15-6-8/h1-4,8,14H,5-7H2.
What are the key properties of 1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol?
1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol has a molecular weight of 204.23 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-a]benzimidazol-4-ol is sourced from PubChem (CID 3144348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).