5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide

C20H13F2N3O2S — CID 14460027

About 5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide

5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide (PubChem CID 14460027) has the molecular formula C20H13F2N3O2S and a molecular weight of 397.41 g/mol. Its IUPAC name is 5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide.

Molecular Properties

• Compound Name: 5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide
• PubChem CID: 14460027
• Molecular Formula: C20H13F2N3O2S
• Molecular Weight: 397.41 g/mol
• Exact Mass: 397.07
• IUPAC Name: 5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide
• SMILES: Cc1cnc(NC(=O)C2C(=O)N3c4ccc(F)cc4Cc4cc(F)cc2c43)s1
• InChI: InChI=1S/C20H13F2N3O2S/c1-9-8-23-20(28-9)24-18(26)16-14-7-13(22)6-11-4-10-5-12(21)2-3-15(10)25(17(11)14)19(16)27/h2-3,5-8,16H,4H2,1H3,(H,23,24,26)
• InChIKey: SHHHLOJKQBMKAQ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.41
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide?

The IUPAC name of 5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide (CID 14460027) is 5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide.

What is the SMILES notation for 5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide?

The canonical SMILES for 5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide is Cc1cnc(NC(=O)C2C(=O)N3c4ccc(F)cc4Cc4cc(F)cc2c43)s1.

What is the InChIKey of 5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide?

The InChIKey is SHHHLOJKQBMKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2S/c1-9-8-23-20(28-9)24-18(26)16-14-7-13(22)6-11-4-10-5-12(21)2-3-15(10)25(17(11)14)19(16)27/h2-3,5-8,16H,4H2,1H3,(H,23,24,26).

What are the key properties of 5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide?

5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide is sourced from PubChem (CID 14460027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).