16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione

C100H125ClF5N23O8 — CID 164989760

About 16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione

16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione (PubChem CID 164989760) has the molecular formula C100H125ClF5N23O8 and a molecular weight of 1907.70 g/mol. Its IUPAC name is 16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione.

Molecular Properties

• Compound Name: 16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione
• PubChem CID: 164989760
• Molecular Formula: C100H125ClF5N23O8
• Molecular Weight: 1907.70 g/mol
• Exact Mass: 1905.97
• IUPAC Name: 16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione
• SMILES: C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(Cl)CCCC2NCCCC2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N(C)C(=O)NCCc2ccnc(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)cccc2NC(=O)NCCc2ccnc(C(C)C)c2-3)C[C@H]1C
• InChI: InChI=1S/C34H36F2N8O3.C33H55ClFN7O2.C33H34F2N8O3/c1-7-26(45)42-16-20(5)43(17-19(42)4)31-22-15-24(36)29-27-23(35)9-8-10-25(27)41(6)33(46)38-14-12-21-11-13-37-28(18(2)3)30(21)44(32(22)39-29)34(47)40-31;1-6-26(43)40-16-20(5)41(17-19(40)4)31-22-15-24(35)29-27-23(34)10-7-11-25(27)36-13-8-9-21-12-14-37-28(18(2)3)30(21)42(32(22)38-29)33(44)39-31;1-6-25(44)41-15-19(5)42(16-18(41)4)30-21-14-23(35)28-26-22(34)8-7-9-24(26)38-32(45)37-13-11-20-10-12-36-27(17(2)3)29(20)43(31(21)39-28)33(46)40-30/h7-11,13,15,18-20H,1,12,14,16-17H2,2-6H3,(H,38,46);6,18-25,27-32,36-38H,1,7-17H2,2-5H3,(H,39,44);6-10,12,14,17-19H,1,11,13,15-16H2,2-5H3,(H2,37,38,45)/t19-,20+;19-,20+,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?;18-,19+/m111/s1
• InChIKey: QKKLPDUWJSLTLM-BEXKDGBESA-N
• XLogP: 12.34
• TPSA: 333.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1907.70
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione?

The IUPAC name of 16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione (CID 164989760) is 16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione.

What is the SMILES notation for 16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione?

The canonical SMILES for 16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(Cl)CCCC2NCCCC2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N(C)C(=O)NCCc2ccnc(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)cccc2NC(=O)NCCc2ccnc(C(C)C)c2-3)C[C@H]1C.

What is the InChIKey of 16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione?

The InChIKey is QKKLPDUWJSLTLM-BEXKDGBESA-N. The full InChI is InChI=1S/C34H36F2N8O3.C33H55ClFN7O2.C33H34F2N8O3/c1-7-26(45)42-16-20(5)43(17-19(42)4)31-22-15-24(36)29-27-23(35)9-8-10-25(27)41(6)33(46)38-14-12-21-11-13-37-28(18(2)3)30(21)44(32(22)39-29)34(47)40-31;1-6-26(43)40-16-20(5)41(17-19(40)4)31-22-15-24(35)29-27-23(34)10-7-11-25(27)36-13-8-9-21-12-14-37-28(18(2)3)30(21)42(32(22)38-29)33(44)39-31;1-6-25(44)41-15-19(5)42(16-18(41)4)30-21-14-23(35)28-26-22(34)8-7-9-24(26)38-32(45)37-13-11-20-10-12-36-27(17(2)3)29(20)43(31(21)39-28)33(46)40-30/h7-11,13,15,18-20H,1,12,14,16-17H2,2-6H3,(H,38,46);6,18-25,27-32,36-38H,1,7-17H2,2-5H3,(H,39,44);6-10,12,14,17-19H,1,11,13,15-16H2,2-5H3,(H2,37,38,45)/t19-,20+;19-,20+,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?;18-,19+/m111/s1.

What are the key properties of 16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione?

16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione has a molecular weight of 1907.70 g/mol, XLogP of 12.34, 9 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 16-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-19-fluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one;23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-12-methyl-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(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-3-propan-2-yl-1,4,10,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione is sourced from PubChem (CID 164989760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).