ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol

C34H36FN3O4 — CID 167149206

About ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol

ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol (PubChem CID 167149206) has the molecular formula C34H36FN3O4 and a molecular weight of 569.68 g/mol. Its IUPAC name is ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol.

Molecular Properties

• Compound Name: ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol
• PubChem CID: 167149206
• Molecular Formula: C34H36FN3O4
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.27
• IUPAC Name: ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol
• SMILES: CCOC(O)c1c(CCCOc2cccc3ccccc23)c2ccc(F)c3c2n1C/C=C\COCc1c-3c(C)nn1C
• InChI: InChI=1S/C34H36FN3O4/c1-4-41-34(39)33-25(14-10-20-42-29-15-9-12-23-11-5-6-13-24(23)29)26-16-17-27(35)31-30-22(2)36-37(3)28(30)21-40-19-8-7-18-38(33)32(26)31/h5-9,11-13,15-17,34,39H,4,10,14,18-21H2,1-3H3/b8-7-
• InChIKey: ZBPXXANQEKYYFC-FPLPWBNLSA-N
• XLogP: 6.77
• TPSA: 70.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol?

The IUPAC name of ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol (CID 167149206) is ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol.

What is the SMILES notation for ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol?

The canonical SMILES for ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol is CCOC(O)c1c(CCCOc2cccc3ccccc23)c2ccc(F)c3c2n1C/C=C\COCc1c-3c(C)nn1C.

What is the InChIKey of ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol?

The InChIKey is ZBPXXANQEKYYFC-FPLPWBNLSA-N. The full InChI is InChI=1S/C34H36FN3O4/c1-4-41-34(39)33-25(14-10-20-42-29-15-9-12-23-11-5-6-13-24(23)29)26-16-17-27(35)31-30-22(2)36-37(3)28(30)21-40-19-8-7-18-38(33)32(26)31/h5-9,11-13,15-17,34,39H,4,10,14,18-21H2,1-3H3/b8-7-.

What are the key properties of ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol?

ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol has a molecular weight of 569.68 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol is sourced from PubChem (CID 167149206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).