(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate

C21H19F2N3O5S — CID 118437223

About (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate

(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate (PubChem CID 118437223) has the molecular formula C21H19F2N3O5S and a molecular weight of 463.46 g/mol. Its IUPAC name is (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate.

Molecular Properties

• Compound Name: (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate
• PubChem CID: 118437223
• Molecular Formula: C21H19F2N3O5S
• Molecular Weight: 463.46 g/mol
• Exact Mass: 463.10
• IUPAC Name: (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate
• SMILES: CS(=O)(=O)OCc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
• InChI: InChI=1S/C21H19F2N3O5S/c1-32(27,28)31-12-13-7-20-25-19-10-16(17(23)11-24-19)15-4-3-14(22)9-18(15)29-5-2-6-30-21(8-13)26-20/h3-4,7-11H,2,5-6,12H2,1H3,(H,24,25,26)
• InChIKey: IWDWIZLXJROOCA-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.46
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate?

The IUPAC name of (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate (CID 118437223) is (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate.

What is the SMILES notation for (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate?

The canonical SMILES for (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate is CS(=O)(=O)OCc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2.

What is the InChIKey of (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate?

The InChIKey is IWDWIZLXJROOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O5S/c1-32(27,28)31-12-13-7-20-25-19-10-16(17(23)11-24-19)15-4-3-14(22)9-18(15)29-5-2-6-30-21(8-13)26-20/h3-4,7-11H,2,5-6,12H2,1H3,(H,24,25,26).

What are the key properties of (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate?

(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate has a molecular weight of 463.46 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate is sourced from PubChem (CID 118437223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).