2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide

C32H24FN5O4S — CID 144679715

About 2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 144679715) has the molecular formula C32H24FN5O4S and a molecular weight of 593.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 144679715
• Molecular Formula: C32H24FN5O4S
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.15
• IUPAC Name: 2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(-c3ccc4ccn5c6ccc(O)nc6cc5c4n3)cc12
• InChI: InChI=1S/C32H24FN5O4S/c1-34-32(40)29-21-14-20(25(37(2)43(3)41)16-27(21)42-31(29)18-4-7-19(33)8-5-18)22-9-6-17-12-13-38-24-10-11-28(39)35-23(24)15-26(38)30(17)36-22/h4-16H,1-3H3,(H,34,40)(H,35,39)
• InChIKey: BFVDORRTWDCOOM-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 112.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide (CID 144679715) is 2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(-c3ccc4ccn5c6ccc(O)nc6cc5c4n3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is BFVDORRTWDCOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN5O4S/c1-34-32(40)29-21-14-20(25(37(2)43(3)41)16-27(21)42-31(29)18-4-7-19(33)8-5-18)22-9-6-17-12-13-38-24-10-11-28(39)35-23(24)15-26(38)30(17)36-22/h4-16H,1-3H3,(H,34,40)(H,35,39).

What are the key properties of 2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 593.64 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-(14-hydroxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144679715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).