5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C30H30F3N5O6S — CID 86705741

About 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 86705741) has the molecular formula C30H30F3N5O6S and a molecular weight of 645.66 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

• Compound Name: 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
• PubChem CID: 86705741
• Molecular Formula: C30H30F3N5O6S
• Molecular Weight: 645.66 g/mol
• Exact Mass: 645.19
• IUPAC Name: 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc4c(cc(CN5CCOCC5)n4S(=O)(=O)c4ccccc4)c3N(CCF)C2=O)c1F
• InChI: InChI=1S/C30H30F3N5O6S/c1-42-23-15-24(43-2)26(33)28(25(23)32)37-17-19-16-34-29-22(27(19)36(9-8-31)30(37)39)14-20(18-35-10-12-44-13-11-35)38(29)45(40,41)21-6-4-3-5-7-21/h3-7,14-16H,8-13,17-18H2,1-2H3
• InChIKey: GHHSGZSFANZNHX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 106.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?

The IUPAC name of 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 86705741) is 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

What is the SMILES notation for 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?

The canonical SMILES for 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4c(cc(CN5CCOCC5)n4S(=O)(=O)c4ccccc4)c3N(CCF)C2=O)c1F.

What is the InChIKey of 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?

The InChIKey is GHHSGZSFANZNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O6S/c1-42-23-15-24(43-2)26(33)28(25(23)32)37-17-19-16-34-29-22(27(19)36(9-8-31)30(37)39)14-20(18-35-10-12-44-13-11-35)38(29)45(40,41)21-6-4-3-5-7-21/h3-7,14-16H,8-13,17-18H2,1-2H3.

What are the key properties of 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?

5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 645.66 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 86705741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).