3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

C22H17N3O6 — CID 125427918

About 3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (PubChem CID 125427918) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is 3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.

Molecular Properties

• Compound Name: 3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
• PubChem CID: 125427918
• Molecular Formula: C22H17N3O6
• Molecular Weight: 419.39 g/mol
• Exact Mass: 419.11
• IUPAC Name: 3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
• SMILES: COc1cc(-c2c3c[nH]n(C)c3nc3c2oc2cc(=O)cc(O)c23)cc2c1OCCO2
• InChI: InChI=1S/C22H17N3O6/c1-25-22-12(9-23-25)17(10-5-15(28-2)20-16(6-10)29-3-4-30-20)21-19(24-22)18-13(27)7-11(26)8-14(18)31-21/h5-9,23,27H,3-4H2,1-2H3
• InChIKey: ZYIPJEKIKPPOJE-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 111.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.39
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?

The IUPAC name of 3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (CID 125427918) is 3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.

What is the SMILES notation for 3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?

The canonical SMILES for 3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is COc1cc(-c2c3c[nH]n(C)c3nc3c2oc2cc(=O)cc(O)c23)cc2c1OCCO2.

What is the InChIKey of 3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?

The InChIKey is ZYIPJEKIKPPOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-25-22-12(9-23-25)17(10-5-15(28-2)20-16(6-10)29-3-4-30-20)21-19(24-22)18-13(27)7-11(26)8-14(18)31-21/h5-9,23,27H,3-4H2,1-2H3.

What are the key properties of 3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?

3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one has a molecular weight of 419.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is sourced from PubChem (CID 125427918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).