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]acetic acid

C36H34FN3O5 — CID 123410672

About 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]acetic acid

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]acetic acid (PubChem CID 123410672) has the molecular formula C36H34FN3O5 and a molecular weight of 607.68 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

• Compound Name: 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]acetic acid
• PubChem CID: 123410672
• Molecular Formula: C36H34FN3O5
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.25
• IUPAC Name: 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]acetic acid
• SMILES: Cc1ccc2cc1OCC=CCOc1cc(F)ccc1-c1cccc(c1)-c1cc3nc(C)c(C(OC(C)(C)C)C(=O)O)c-2n3n1
• InChI: InChI=1S/C36H34FN3O5/c1-21-11-12-25-18-29(21)43-15-6-7-16-44-30-19-26(37)13-14-27(30)23-9-8-10-24(17-23)28-20-31-38-22(2)32(33(25)40(31)39-28)34(35(41)42)45-36(3,4)5/h6-14,17-20,34H,15-16H2,1-5H3,(H,41,42)
• InChIKey: LGKWLXICPSKVTR-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 95.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]acetic acid?

The IUPAC name of 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]acetic acid (CID 123410672) is 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]acetic acid.

What is the SMILES notation for 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]acetic acid?

The canonical SMILES for 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]acetic acid is Cc1ccc2cc1OCC=CCOc1cc(F)ccc1-c1cccc(c1)-c1cc3nc(C)c(C(OC(C)(C)C)C(=O)O)c-2n3n1.

What is the InChIKey of 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]acetic acid?

The InChIKey is LGKWLXICPSKVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN3O5/c1-21-11-12-25-18-29(21)43-15-6-7-16-44-30-19-26(37)13-14-27(30)23-9-8-10-24(17-23)28-20-31-38-22(2)32(33(25)40(31)39-28)34(35(41)42)45-36(3,4)5/h6-14,17-20,34H,15-16H2,1-5H3,(H,41,42).

What are the key properties of 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]acetic acid?

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]acetic acid has a molecular weight of 607.68 g/mol, XLogP of 7.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]acetic acid is sourced from PubChem (CID 123410672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).