16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one

C22H22F4N2O2S — CID 169174004

About 16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one

16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one (PubChem CID 169174004) has the molecular formula C22H22F4N2O2S and a molecular weight of 454.49 g/mol. Its IUPAC name is 16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one.

Molecular Properties

• Compound Name: 16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one
• PubChem CID: 169174004
• Molecular Formula: C22H22F4N2O2S
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.13
• IUPAC Name: 16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one
• SMILES: O=C1CCOc2c(F)cc(F)cc2-c2cccc(c2)CC2C(NSC(F)F)CCCN12
• InChI: InChI=1S/C22H22F4N2O2S/c23-15-11-16-14-4-1-3-13(9-14)10-19-18(27-31-22(25)26)5-2-7-28(19)20(29)6-8-30-21(16)17(24)12-15/h1,3-4,9,11-12,18-19,22,27H,2,5-8,10H2
• InChIKey: YIXFBHFFZQSJBT-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one?

The IUPAC name of 16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one (CID 169174004) is 16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one.

What is the SMILES notation for 16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one?

The canonical SMILES for 16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one is O=C1CCOc2c(F)cc(F)cc2-c2cccc(c2)CC2C(NSC(F)F)CCCN12.

What is the InChIKey of 16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one?

The InChIKey is YIXFBHFFZQSJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O2S/c23-15-11-16-14-4-1-3-13(9-14)10-19-18(27-31-22(25)26)5-2-7-28(19)20(29)6-8-30-21(16)17(24)12-15/h1,3-4,9,11-12,18-19,22,27H,2,5-8,10H2.

What are the key properties of 16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one?

16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one has a molecular weight of 454.49 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(difluoromethylsulfanylamino)-4,6-difluoro-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-11-one is sourced from PubChem (CID 169174004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).