ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

C39H49FN4O5 — CID 123588671

About ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 123588671) has the molecular formula C39H49FN4O5 and a molecular weight of 672.84 g/mol. Its IUPAC name is ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 123588671
• Molecular Formula: C39H49FN4O5
• Molecular Weight: 672.84 g/mol
• Exact Mass: 672.37
• IUPAC Name: ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCC(C)Oc1cc(C)cc(F)c1-c1cccc-3c1
• InChI: InChI=1S/C39H49FN4O5/c1-9-46-37(45)35(49-38(5,6)7)33-26(4)41-32-23-30-27-13-10-14-28(22-27)34-29(40)20-24(2)21-31(34)48-25(3)12-11-19-47-39(8)15-17-43(18-16-39)36(33)44(32)42-30/h10,13-14,20-23,25,35H,9,11-12,15-19H2,1-8H3
• InChIKey: PFLPPDHEJJOISE-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 87.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.84
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123588671) is ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCC(C)Oc1cc(C)cc(F)c1-c1cccc-3c1.

What is the InChIKey of ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is PFLPPDHEJJOISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49FN4O5/c1-9-46-37(45)35(49-38(5,6)7)33-26(4)41-32-23-30-27-13-10-14-28(22-27)34-29(40)20-24(2)21-31(34)48-25(3)12-11-19-47-39(8)15-17-43(18-16-39)36(33)44(32)42-30/h10,13-14,20-23,25,35H,9,11-12,15-19H2,1-8H3.

What are the key properties of ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 672.84 g/mol, XLogP of 8.18, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 123588671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).