4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene

C17H23NO3 — CID 70953477

IUPAC4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene
SMILESCN1CCC2=CCC3OCC4CC5=C(CC4C3C21)OCO5
InChIInChI=1S/C17H23NO3/c1-18-5-4-10-2-3-13-16(17(10)18)12-7-15-14(20-9-21-15)6-11(12)8-19-13/h2,11-13,16-17H,3-9H2,1H3
InChIKeyZQEVHJGOQQUDQR-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.28
Rot. Bonds

About 4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene

4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene (PubChem CID 70953477) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene.

Molecular Properties

Compound Name4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene
PubChem CID70953477
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene
SMILESCN1CCC2=CCC3OCC4CC5=C(CC4C3C21)OCO5
InChIInChI=1S/C17H23NO3/c1-18-5-4-10-2-3-13-16(17(10)18)12-7-15-14(20-9-21-15)6-11(12)8-19-13/h2,11-13,16-17H,3-9H2,1H3
InChIKeyZQEVHJGOQQUDQR-UHFFFAOYSA-N
XLogP2.28
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene?
The IUPAC name of 4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene (CID 70953477) is 4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene.
What is the SMILES notation for 4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene?
The canonical SMILES for 4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene is CN1CCC2=CCC3OCC4CC5=C(CC4C3C21)OCO5.
What is the InChIKey of 4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene?
The InChIKey is ZQEVHJGOQQUDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-18-5-4-10-2-3-13-16(17(10)18)12-7-15-14(20-9-21-15)6-11(12)8-19-13/h2,11-13,16-17H,3-9H2,1H3.
What are the key properties of 4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene?
4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene has a molecular weight of 289.37 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-7,15(19)-diene is sourced from PubChem (CID 70953477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).