9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene

C29H25N3O2 — CID 123230050

About 9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene

9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene (PubChem CID 123230050) has the molecular formula C29H25N3O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene.

Molecular Properties

• Compound Name: 9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene
• PubChem CID: 123230050
• Molecular Formula: C29H25N3O2
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.19
• IUPAC Name: 9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene
• SMILES: C=C1C2N(c3cc4ccoc4cc3C1(CC)CC)c1cccnc1N2c1ccc2occc2c1
• InChI: InChI=1S/C29H25N3O2/c1-4-29(5-2)18(3)28-31(21-8-9-25-19(15-21)10-13-33-25)27-23(7-6-12-30-27)32(28)24-16-20-11-14-34-26(20)17-22(24)29/h6-17,28H,3-5H2,1-2H3
• InChIKey: ONGULLPFIPATMR-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 45.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene?

The IUPAC name of 9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene (CID 123230050) is 9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene.

What is the SMILES notation for 9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene?

The canonical SMILES for 9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene is C=C1C2N(c3cc4ccoc4cc3C1(CC)CC)c1cccnc1N2c1ccc2occc2c1.

What is the InChIKey of 9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene?

The InChIKey is ONGULLPFIPATMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2/c1-4-29(5-2)18(3)28-31(21-8-9-25-19(15-21)10-13-33-25)27-23(7-6-12-30-27)32(28)24-16-20-11-14-34-26(20)17-22(24)29/h6-17,28H,3-5H2,1-2H3.

What are the key properties of 9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene?

9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene has a molecular weight of 447.54 g/mol, XLogP of 7.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene is sourced from PubChem (CID 123230050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).