23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one

C108H117F6N17O7 — CID 164950901

About 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one (PubChem CID 164950901) has the molecular formula C108H117F6N17O7 and a molecular weight of 1879.22 g/mol. Its IUPAC name is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one.

Molecular Properties

• Compound Name: 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
• PubChem CID: 164950901
• Molecular Formula: C108H117F6N17O7
• Molecular Weight: 1879.22 g/mol
• Exact Mass: 1877.92
• IUPAC Name: 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2CC(=O)CCN(C)c2cccc(C(C)C)c2-3)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2CCCCCc2cccc(C(C)C)c2-3)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2CCCCN(C)c2cccc(C(C)C)c2-3)C[C@H]1C
• InChI: InChI=1S/C36H38F2N6O3.C36H40F2N6O2.C36H39F2N5O2/c1-7-30(46)42-18-22(5)43(19-21(42)4)34-26-17-28(38)32-31-23(10-8-12-27(31)37)16-24(45)14-15-41(6)29-13-9-11-25(20(2)3)33(29)44(35(26)39-32)36(47)40-34;1-7-30(45)42-19-23(5)43(20-22(42)4)34-26-18-28(38)32-31-24(13-10-15-27(31)37)12-8-9-17-41(6)29-16-11-14-25(21(2)3)33(29)44(35(26)39-32)36(46)40-34;1-6-30(44)41-19-23(5)42(20-22(41)4)34-27-18-29(38)32-31-24(14-11-17-28(31)37)12-8-7-9-13-25-15-10-16-26(21(2)3)33(25)43(35(27)39-32)36(45)40-34/h7-13,17,20-22H,1,14-16,18-19H2,2-6H3;7,10-11,13-16,18,21-23H,1,8-9,12,17,19-20H2,2-6H3;6,10-11,14-18,21-23H,1,7-9,12-13,19-20H2,2-5H3/t21-,22+;2*22-,23+/m111/s1
• InChIKey: AMYYKJTVZIQSIK-CACHZQFKSA-N
• XLogP: 18.38
• TPSA: 237.54 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.22
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?

The IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one (CID 164950901) is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one.

What is the SMILES notation for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?

The canonical SMILES for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2CC(=O)CCN(C)c2cccc(C(C)C)c2-3)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2CCCCCc2cccc(C(C)C)c2-3)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2CCCCN(C)c2cccc(C(C)C)c2-3)C[C@H]1C.

What is the InChIKey of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?

The InChIKey is AMYYKJTVZIQSIK-CACHZQFKSA-N. The full InChI is InChI=1S/C36H38F2N6O3.C36H40F2N6O2.C36H39F2N5O2/c1-7-30(46)42-18-22(5)43(19-21(42)4)34-26-17-28(38)32-31-23(10-8-12-27(31)37)16-24(45)14-15-41(6)29-13-9-11-25(20(2)3)33(29)44(35(26)39-32)36(47)40-34;1-7-30(45)42-19-23(5)43(20-22(42)4)34-26-18-28(38)32-31-24(13-10-15-27(31)37)12-8-9-17-41(6)29-16-11-14-25(21(2)3)33(29)44(35(26)39-32)36(46)40-34;1-6-30(44)41-19-23(5)42(20-22(41)4)34-27-18-29(38)32-31-24(14-11-17-28(31)37)12-8-7-9-13-25-15-10-16-26(21(2)3)33(25)43(35(27)39-32)36(45)40-34/h7-13,17,20-22H,1,14-16,18-19H2,2-6H3;7,10-11,13-16,18,21-23H,1,8-9,12,17,19-20H2,2-6H3;6,10-11,14-18,21-23H,1,7-9,12-13,19-20H2,2-5H3/t21-,22+;2*22-,23+/m111/s1.

What are the key properties of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one has a molecular weight of 1879.22 g/mol, XLogP of 18.38, 9 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaene-11,25-dione;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-methyl-3-propan-2-yl-1,8,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one is sourced from PubChem (CID 164950901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).