10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

C29H33N3O6 — CID 110075753

About 10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (PubChem CID 110075753) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is 10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.

Molecular Properties

• Compound Name: 10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
• PubChem CID: 110075753
• Molecular Formula: C29H33N3O6
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.24
• IUPAC Name: 10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
• SMILES: CCN1CCN(Cc2cc(OC)c3c(c2)OCCCO3)CCOc2ccccc2Oc2ncccc2C1=O
• InChI: InChI=1S/C29H33N3O6/c1-3-32-13-12-31(20-21-18-25(34-2)27-26(19-21)35-15-7-16-37-27)14-17-36-23-9-4-5-10-24(23)38-28-22(29(32)33)8-6-11-30-28/h4-6,8-11,18-19H,3,7,12-17,20H2,1-2H3
• InChIKey: YLMDUWFJDWWCNY-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 82.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?

The IUPAC name of 10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (CID 110075753) is 10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.

What is the SMILES notation for 10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?

The canonical SMILES for 10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is CCN1CCN(Cc2cc(OC)c3c(c2)OCCCO3)CCOc2ccccc2Oc2ncccc2C1=O.

What is the InChIKey of 10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?

The InChIKey is YLMDUWFJDWWCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-3-32-13-12-31(20-21-18-25(34-2)27-26(19-21)35-15-7-16-37-27)14-17-36-23-9-4-5-10-24(23)38-28-22(29(32)33)8-6-11-30-28/h4-6,8-11,18-19H,3,7,12-17,20H2,1-2H3.

What are the key properties of 10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?

10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one has a molecular weight of 519.60 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is sourced from PubChem (CID 110075753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).