13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

C22H17F2N3O4S — CID 71831007

About 13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (PubChem CID 71831007) has the molecular formula C22H17F2N3O4S and a molecular weight of 457.46 g/mol. Its IUPAC name is 13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.

Molecular Properties

• Compound Name: 13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
• PubChem CID: 71831007
• Molecular Formula: C22H17F2N3O4S
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.09
• IUPAC Name: 13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
• SMILES: CC12N=c3sc(=Cc4ccccc4OC(F)F)c(=O)n3C(c3ccccc3O1)C2C(N)=O
• InChI: InChI=1S/C22H17F2N3O4S/c1-22-16(18(25)28)17(12-7-3-5-9-14(12)31-22)27-19(29)15(32-21(27)26-22)10-11-6-2-4-8-13(11)30-20(23)24/h2-10,16-17,20H,1H3,(H2,25,28)
• InChIKey: NHUKYKGRNVDCFL-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 95.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

The IUPAC name of 13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (CID 71831007) is 13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.

What is the SMILES notation for 13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

The canonical SMILES for 13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is CC12N=c3sc(=Cc4ccccc4OC(F)F)c(=O)n3C(c3ccccc3O1)C2C(N)=O.

What is the InChIKey of 13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

The InChIKey is NHUKYKGRNVDCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O4S/c1-22-16(18(25)28)17(12-7-3-5-9-14(12)31-22)27-19(29)15(32-21(27)26-22)10-11-6-2-4-8-13(11)30-20(23)24/h2-10,16-17,20H,1H3,(H2,25,28).

What are the key properties of 13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is sourced from PubChem (CID 71831007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).