5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol

C37H43FN6O4 — CID 166137250

About 5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol

5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol (PubChem CID 166137250) has the molecular formula C37H43FN6O4 and a molecular weight of 654.79 g/mol. Its IUPAC name is 5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol
• PubChem CID: 166137250
• Molecular Formula: C37H43FN6O4
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.33
• IUPAC Name: 5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCCOC[C@@]34CC[C@@H](CN5C3)N4)c12
• InChI: InChI=1S/C37H43FN6O4/c1-2-23-6-3-7-24-14-26(45)15-28(30(23)24)32-31(38)33-29(17-39-32)34-41-35(40-33)48-22-37-9-4-11-44(37)19-27(16-37)47-13-5-12-46-21-36-10-8-25(42-36)18-43(34)20-36/h3,6-7,14-15,17,25,27,42,45H,2,4-5,8-13,16,18-22H2,1H3/t25-,27+,36+,37+/m0/s1
• InChIKey: VHGDTFZNCDCHEA-RUSYRVBQSA-N
• XLogP: 4.99
• TPSA: 105.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol?

The IUPAC name of 5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol (CID 166137250) is 5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol is CCc1cccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)OC[C@]34CCCN3C[C@@H](C4)OCCCOC[C@@]34CC[C@@H](CN5C3)N4)c12.

What is the InChIKey of 5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol?

The InChIKey is VHGDTFZNCDCHEA-RUSYRVBQSA-N. The full InChI is InChI=1S/C37H43FN6O4/c1-2-23-6-3-7-24-14-26(45)15-28(30(23)24)32-31(38)33-29(17-39-32)34-41-35(40-33)48-22-37-9-4-11-44(37)19-27(16-37)47-13-5-12-46-21-36-10-8-25(42-36)18-43(34)20-36/h3,6-7,14-15,17,25,27,42,45H,2,4-5,8-13,16,18-22H2,1H3/t25-,27+,36+,37+/m0/s1.

What are the key properties of 5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol?

5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol has a molecular weight of 654.79 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol is sourced from PubChem (CID 166137250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).