3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C14H17N3O — CID 10922759

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESc1cc2c3c(c1)OC(C1=NCCN1)CN3CCC2
InChIInChI=1S/C14H17N3O/c1-3-10-4-2-8-17-9-12(14-15-6-7-16-14)18-11(5-1)13(10)17/h1,3,5,12H,2,4,6-9H2,(H,15,16)
InChIKeyPKQKKYYDWMTZCD-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.20
Rot. Bonds1

About 3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 10922759) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID10922759
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESc1cc2c3c(c1)OC(C1=NCCN1)CN3CCC2
InChIInChI=1S/C14H17N3O/c1-3-10-4-2-8-17-9-12(14-15-6-7-16-14)18-11(5-1)13(10)17/h1,3,5,12H,2,4,6-9H2,(H,15,16)
InChIKeyPKQKKYYDWMTZCD-UHFFFAOYSA-N
XLogP1.20
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 10922759) is 3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is c1cc2c3c(c1)OC(C1=NCCN1)CN3CCC2.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is PKQKKYYDWMTZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-3-10-4-2-8-17-9-12(14-15-6-7-16-14)18-11(5-1)13(10)17/h1,3,5,12H,2,4,6-9H2,(H,15,16).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 243.31 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 10922759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).