5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one

C22H23NO6 — CID 15229672

IUPAC5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
SMILESCOC1OC2COC(c3ccccc3)OC2C2OC(=O)N(Cc3ccccc3)C12
InChIInChI=1S/C22H23NO6/c1-25-21-17-19(29-22(24)23(17)12-14-8-4-2-5-9-14)18-16(27-21)13-26-20(28-18)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3
InChIKeyUEGFBVVQDJEDKG-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.86
Rot. Bonds4

About 5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one

5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one (PubChem CID 15229672) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one.

Molecular Properties

Compound Name5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
PubChem CID15229672
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
SMILESCOC1OC2COC(c3ccccc3)OC2C2OC(=O)N(Cc3ccccc3)C12
InChIInChI=1S/C22H23NO6/c1-25-21-17-19(29-22(24)23(17)12-14-8-4-2-5-9-14)18-16(27-21)13-26-20(28-18)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3
InChIKeyUEGFBVVQDJEDKG-UHFFFAOYSA-N
XLogP2.86
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The IUPAC name of 5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one (CID 15229672) is 5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one.
What is the SMILES notation for 5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The canonical SMILES for 5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one is COC1OC2COC(c3ccccc3)OC2C2OC(=O)N(Cc3ccccc3)C12.
What is the InChIKey of 5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The InChIKey is UEGFBVVQDJEDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-25-21-17-19(29-22(24)23(17)12-14-8-4-2-5-9-14)18-16(27-21)13-26-20(28-18)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3.
What are the key properties of 5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one has a molecular weight of 397.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7-methoxy-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one is sourced from PubChem (CID 15229672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).