7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene

C16H21NO — CID 14822740

IUPAC7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene
SMILESC=CCN1CCc2c(OC)ccc3c2C(CC3)C1
InChIInChI=1S/C16H21NO/c1-3-9-17-10-8-14-15(18-2)7-6-12-4-5-13(11-17)16(12)14/h3,6-7,13H,1,4-5,8-11H2,2H3
InChIKeyGXHDXWBNNQRZIA-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.77
Rot. Bonds3

About 7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene

7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene (PubChem CID 14822740) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene.

Molecular Properties

Compound Name7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene
PubChem CID14822740
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene
SMILESC=CCN1CCc2c(OC)ccc3c2C(CC3)C1
InChIInChI=1S/C16H21NO/c1-3-9-17-10-8-14-15(18-2)7-6-12-4-5-13(11-17)16(12)14/h3,6-7,13H,1,4-5,8-11H2,2H3
InChIKeyGXHDXWBNNQRZIA-UHFFFAOYSA-N
XLogP2.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene?
The IUPAC name of 7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene (CID 14822740) is 7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene.
What is the SMILES notation for 7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene?
The canonical SMILES for 7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene is C=CCN1CCc2c(OC)ccc3c2C(CC3)C1.
What is the InChIKey of 7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene?
The InChIKey is GXHDXWBNNQRZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-3-9-17-10-8-14-15(18-2)7-6-12-4-5-13(11-17)16(12)14/h3,6-7,13H,1,4-5,8-11H2,2H3.
What are the key properties of 7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene?
7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene has a molecular weight of 243.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene is sourced from PubChem (CID 14822740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).