5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene

C23H23F2N3O2S — CID 129022752

About 5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene

5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene (PubChem CID 129022752) has the molecular formula C23H23F2N3O2S and a molecular weight of 443.52 g/mol. Its IUPAC name is 5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene.

Molecular Properties

• Compound Name: 5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
• PubChem CID: 129022752
• Molecular Formula: C23H23F2N3O2S
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.15
• IUPAC Name: 5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
• SMILES: CS(=O)Cc1cc2nc(c1)OCCCCCc1cc(F)ccc1-c1cc(ncc1F)N2
• InChI: InChI=1S/C23H23F2N3O2S/c1-31(29)14-15-9-22-27-21-12-19(20(25)13-26-21)18-7-6-17(24)11-16(18)5-3-2-4-8-30-23(10-15)28-22/h6-7,9-13H,2-5,8,14H2,1H3,(H,26,27,28)
• InChIKey: QOYZBQZFTRCMHI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene?

The IUPAC name of 5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene (CID 129022752) is 5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene.

What is the SMILES notation for 5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene?

The canonical SMILES for 5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene is CS(=O)Cc1cc2nc(c1)OCCCCCc1cc(F)ccc1-c1cc(ncc1F)N2.

What is the InChIKey of 5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene?

The InChIKey is QOYZBQZFTRCMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2S/c1-31(29)14-15-9-22-27-21-12-19(20(25)13-26-21)18-7-6-17(24)11-16(18)5-3-2-4-8-30-23(10-15)28-22/h6-7,9-13H,2-5,8,14H2,1H3,(H,26,27,28).

What are the key properties of 5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene?

5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene has a molecular weight of 443.52 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene is sourced from PubChem (CID 129022752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).