ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

C38H38FN3O5 — CID 123464869

About ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 123464869) has the molecular formula C38H38FN3O5 and a molecular weight of 635.74 g/mol. Its IUPAC name is ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 123464869
• Molecular Formula: C38H38FN3O5
• Molecular Weight: 635.74 g/mol
• Exact Mass: 635.28
• IUPAC Name: ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc3nn2c1-c1ccc(C)c(c1)OCC=CCOc1cc(F)ccc1-c1cccc-3c1
• InChI: InChI=1S/C38H38FN3O5/c1-7-44-37(43)36(47-38(4,5)6)34-24(3)40-33-22-30-26-12-10-11-25(19-26)29-16-15-28(39)21-32(29)46-18-9-8-17-45-31-20-27(14-13-23(31)2)35(34)42(33)41-30/h8-16,19-22,36H,7,17-18H2,1-6H3
• InChIKey: VOQLWFQOCZDMDO-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 84.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.74
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123464869) is ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc3nn2c1-c1ccc(C)c(c1)OCC=CCOc1cc(F)ccc1-c1cccc-3c1.

What is the InChIKey of ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is VOQLWFQOCZDMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN3O5/c1-7-44-37(43)36(47-38(4,5)6)34-24(3)40-33-22-30-26-12-10-11-25(19-26)29-16-15-28(39)21-32(29)46-18-9-8-17-45-31-20-27(14-13-23(31)2)35(34)42(33)41-30/h8-16,19-22,36H,7,17-18H2,1-6H3.

What are the key properties of ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 635.74 g/mol, XLogP of 8.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 123464869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).