10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one

C30H16N2O3 — CID 118248450

About 10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one

10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one (PubChem CID 118248450) has the molecular formula C30H16N2O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is 10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one.

Molecular Properties

• Compound Name: 10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one
• PubChem CID: 118248450
• Molecular Formula: C30H16N2O3
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.12
• IUPAC Name: 10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one
• SMILES: O=c1oc2cc3c4ccccc4n(-c4cccc5c4oc4ccccc45)c3cc2c2cccnc12
• InChI: InChI=1S/C30H16N2O3/c33-30-28-19(10-6-14-31-28)22-15-25-21(16-27(22)35-30)17-7-1-3-11-23(17)32(25)24-12-5-9-20-18-8-2-4-13-26(18)34-29(20)24/h1-16H
• InChIKey: HGBNFVFBAXGVGJ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 61.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one?

The IUPAC name of 10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one (CID 118248450) is 10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one.

What is the SMILES notation for 10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one?

The canonical SMILES for 10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one is O=c1oc2cc3c4ccccc4n(-c4cccc5c4oc4ccccc45)c3cc2c2cccnc12.

What is the InChIKey of 10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one?

The InChIKey is HGBNFVFBAXGVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N2O3/c33-30-28-19(10-6-14-31-28)22-15-25-21(16-27(22)35-30)17-7-1-3-11-23(17)32(25)24-12-5-9-20-18-8-2-4-13-26(18)34-29(20)24/h1-16H.

What are the key properties of 10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one?

10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one has a molecular weight of 452.47 g/mol, XLogP of 7.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-dibenzofuran-4-yl-21-oxa-10,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-20-one is sourced from PubChem (CID 118248450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).