3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene

C32H34FN3O2 — CID 167149183

About 3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene

3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene (PubChem CID 167149183) has the molecular formula C32H34FN3O2 and a molecular weight of 511.64 g/mol. Its IUPAC name is 3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene.

Molecular Properties

• Compound Name: 3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene
• PubChem CID: 167149183
• Molecular Formula: C32H34FN3O2
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.26
• IUPAC Name: 3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene
• SMILES: CCc1n[nH]c2c1-c1c(F)ccc3c(CCCOc4cccc5ccccc45)c(C)n(c13)CCCCOC2
• InChI: InChI=1S/C32H34FN3O2/c1-3-27-31-28(35-34-27)20-37-18-7-6-17-36-21(2)23(25-15-16-26(33)30(31)32(25)36)13-9-19-38-29-14-8-11-22-10-4-5-12-24(22)29/h4-5,8,10-12,14-16H,3,6-7,9,13,17-20H2,1-2H3,(H,34,35)
• InChIKey: BYWHIGZGUSRGMM-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 52.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene?

The IUPAC name of 3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene (CID 167149183) is 3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene.

What is the SMILES notation for 3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene?

The canonical SMILES for 3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene is CCc1n[nH]c2c1-c1c(F)ccc3c(CCCOc4cccc5ccccc45)c(C)n(c13)CCCCOC2.

What is the InChIKey of 3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene?

The InChIKey is BYWHIGZGUSRGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O2/c1-3-27-31-28(35-34-27)20-37-18-7-6-17-36-21(2)23(25-15-16-26(33)30(31)32(25)36)13-9-19-38-29-14-8-11-22-10-4-5-12-24(22)29/h4-5,8,10-12,14-16H,3,6-7,9,13,17-20H2,1-2H3,(H,34,35).

What are the key properties of 3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene?

3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene has a molecular weight of 511.64 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-19-fluoro-14-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene is sourced from PubChem (CID 167149183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).