4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C27H23F3N4O3 — CID 170726737

About 4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 170726737) has the molecular formula C27H23F3N4O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is 4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170726737
• Molecular Formula: C27H23F3N4O3
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.17
• IUPAC Name: 4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCCCCF)nc5c3F)N(CC)CCO4)c12
• InChI: InChI=1S/C27H23F3N4O3/c1-3-17-19(29)8-7-15-13-16(35)14-18(20(15)17)23-22(30)24-21-25(33-27(32-24)37-11-6-5-9-28)34(4-2)10-12-36-26(21)31-23/h1,7-8,13-14,35H,4-6,9-12H2,2H3
• InChIKey: TUWPYPYLLYIXAL-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 80.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	5.16
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 170726737) is 4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCCCCF)nc5c3F)N(CC)CCO4)c12.

What is the InChIKey of 4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is TUWPYPYLLYIXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3/c1-3-17-19(29)8-7-15-13-16(35)14-18(20(15)17)23-22(30)24-21-25(33-27(32-24)37-11-6-5-9-28)34(4-2)10-12-36-26(21)31-23/h1,7-8,13-14,35H,4-6,9-12H2,2H3.

What are the key properties of 4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 508.50 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170726737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).