1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea

C21H21F2N7O3S — CID 71033862

About 1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea

1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea (PubChem CID 71033862) has the molecular formula C21H21F2N7O3S and a molecular weight of 489.51 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea
• PubChem CID: 71033862
• Molecular Formula: C21H21F2N7O3S
• Molecular Weight: 489.51 g/mol
• Exact Mass: 489.14
• IUPAC Name: 1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea
• SMILES: O=C(NCc1cnc2nc1NCCCNS(=O)(=O)c1cccc(c1)N2)Nc1cc(F)ccc1F
• InChI: InChI=1S/C21H21F2N7O3S/c22-14-5-6-17(23)18(9-14)29-21(31)26-12-13-11-25-20-28-15-3-1-4-16(10-15)34(32,33)27-8-2-7-24-19(13)30-20/h1,3-6,9-11,27H,2,7-8,12H2,(H2,26,29,31)(H2,24,25,28,30)
• InChIKey: WRNWVYSTKGAZTN-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 137.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.51
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea?

The IUPAC name of 1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea (CID 71033862) is 1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea.

What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea?

The canonical SMILES for 1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea is O=C(NCc1cnc2nc1NCCCNS(=O)(=O)c1cccc(c1)N2)Nc1cc(F)ccc1F.

What is the InChIKey of 1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea?

The InChIKey is WRNWVYSTKGAZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O3S/c22-14-5-6-17(23)18(9-14)29-21(31)26-12-13-11-25-20-28-15-3-1-4-16(10-15)34(32,33)27-8-2-7-24-19(13)30-20/h1,3-6,9-11,27H,2,7-8,12H2,(H2,26,29,31)(H2,24,25,28,30).

What are the key properties of 1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea?

1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea has a molecular weight of 489.51 g/mol, XLogP of 2.91, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-difluorophenyl)-3-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)methyl]urea is sourced from PubChem (CID 71033862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).