1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one

C27H36FN7O3S — CID 90762010

About 1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one

1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one (PubChem CID 90762010) has the molecular formula C27H36FN7O3S and a molecular weight of 557.70 g/mol. Its IUPAC name is 1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one
• PubChem CID: 90762010
• Molecular Formula: C27H36FN7O3S
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.26
• IUPAC Name: 1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one
• SMILES: CCC(=O)C1C2CC3CNS(=O)(=O)c4cc(cc(N5CCN(C)CC5)c4)Nc4ncc(F)c(n4)N(C)C1C3C2
• InChI: InChI=1S/C27H36FN7O3S/c1-4-23(36)24-16-9-17-14-30-39(37,38)20-12-18(11-19(13-20)35-7-5-33(2)6-8-35)31-27-29-15-22(28)26(32-27)34(3)25(24)21(17)10-16/h11-13,15-17,21,24-25,30H,4-10,14H2,1-3H3,(H,29,31,32)
• InChIKey: AVESAWAAKCUWBE-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one?

The IUPAC name of 1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one (CID 90762010) is 1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one.

What is the SMILES notation for 1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one?

The canonical SMILES for 1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one is CCC(=O)C1C2CC3CNS(=O)(=O)c4cc(cc(N5CCN(C)CC5)c4)Nc4ncc(F)c(n4)N(C)C1C3C2.

What is the InChIKey of 1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one?

The InChIKey is AVESAWAAKCUWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O3S/c1-4-23(36)24-16-9-17-14-30-39(37,38)20-12-18(11-19(13-20)35-7-5-33(2)6-8-35)31-27-29-15-22(28)26(32-27)34(3)25(24)21(17)10-16/h11-13,15-17,21,24-25,30H,4-10,14H2,1-3H3,(H,29,31,32).

What are the key properties of 1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one?

1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one has a molecular weight of 557.70 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one is sourced from PubChem (CID 90762010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).