12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one

C30H26FNO6 — CID 58773606

About 12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one

12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one (PubChem CID 58773606) has the molecular formula C30H26FNO6 and a molecular weight of 515.54 g/mol. Its IUPAC name is 12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one.

Molecular Properties

• Compound Name: 12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one
• PubChem CID: 58773606
• Molecular Formula: C30H26FNO6
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.17
• IUPAC Name: 12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one
• SMILES: CCOc1cc(-c2c3n(c4c(=O)oc5ccc(F)cc5c24)CCc2cc(OC)c(OC)cc2-3)ccc1OC
• InChI: InChI=1S/C30H26FNO6/c1-5-37-25-13-17(6-8-22(25)34-2)26-27-20-14-18(31)7-9-21(20)38-30(33)29(27)32-11-10-16-12-23(35-3)24(36-4)15-19(16)28(26)32/h6-9,12-15H,5,10-11H2,1-4H3
• InChIKey: LCLZLGBIEYLTES-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 72.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one?

The IUPAC name of 12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one (CID 58773606) is 12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one.

What is the SMILES notation for 12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one?

The canonical SMILES for 12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one is CCOc1cc(-c2c3n(c4c(=O)oc5ccc(F)cc5c24)CCc2cc(OC)c(OC)cc2-3)ccc1OC.

What is the InChIKey of 12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one?

The InChIKey is LCLZLGBIEYLTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO6/c1-5-37-25-13-17(6-8-22(25)34-2)26-27-20-14-18(31)7-9-21(20)38-30(33)29(27)32-11-10-16-12-23(35-3)24(36-4)15-19(16)28(26)32/h6-9,12-15H,5,10-11H2,1-4H3.

What are the key properties of 12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one?

12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one has a molecular weight of 515.54 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one is sourced from PubChem (CID 58773606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).