5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

C13H15N3O — CID 171512025

IUPAC5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCn1cnc2c(N3CC4CC3CO4)cccc21
InChIInChI=1S/C13H15N3O/c1-15-8-14-13-11(15)3-2-4-12(13)16-6-10-5-9(16)7-17-10/h2-4,8-10H,5-7H2,1H3
InChIKeyPIPMEWHQBAFOFN-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.55
Rot. Bonds1

About 5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 171512025) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID171512025
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCn1cnc2c(N3CC4CC3CO4)cccc21
InChIInChI=1S/C13H15N3O/c1-15-8-14-13-11(15)3-2-4-12(13)16-6-10-5-9(16)7-17-10/h2-4,8-10H,5-7H2,1H3
InChIKeyPIPMEWHQBAFOFN-UHFFFAOYSA-N
XLogP1.55
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 171512025) is 5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is Cn1cnc2c(N3CC4CC3CO4)cccc21.
What is the InChIKey of 5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is PIPMEWHQBAFOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-15-8-14-13-11(15)3-2-4-12(13)16-6-10-5-9(16)7-17-10/h2-4,8-10H,5-7H2,1H3.
What are the key properties of 5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 229.28 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 171512025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).