19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one

C65H65ClF4N12O8 — CID 158634564

About 19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one

19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one (PubChem CID 158634564) has the molecular formula C65H65ClF4N12O8 and a molecular weight of 1253.76 g/mol. Its IUPAC name is 19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one.

Molecular Properties

• Compound Name: 19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one
• PubChem CID: 158634564
• Molecular Formula: C65H65ClF4N12O8
• Molecular Weight: 1253.76 g/mol
• Exact Mass: 1252.47
• IUPAC Name: 19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n3c4nc(c(C)cc24)-c2c(F)ccc(F)c2OCCOc2ccnc(C(C)C)c2-3)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)ccc(F)c2OCCOc2ccnc(C(C)C)c2-3)CC1C
• InChI: InChI=1S/C33H34F2N6O4.C32H31ClF2N6O4/c1-7-25(42)39-15-20(6)40(16-19(39)5)31-21-14-18(4)28-26-22(34)8-9-23(35)30(26)45-13-12-44-24-10-11-36-27(17(2)3)29(24)41(32(21)37-28)33(43)38-31;1-6-24(42)39-14-18(5)40(15-17(39)4)30-19-13-20(33)27-25-21(34)7-8-22(35)29(25)45-12-11-44-23-9-10-36-26(16(2)3)28(23)41(31(19)37-27)32(43)38-30/h7-11,14,17,19-20H,1,12-13,15-16H2,2-6H3;6-10,13,16-18H,1,11-12,14-15H2,2-5H3
• InChIKey: HZPOCPRZPKQKRT-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 205.36 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.76
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one?

The IUPAC name of 19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one (CID 158634564) is 19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one.

What is the SMILES notation for 19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one?

The canonical SMILES for 19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one is C=CC(=O)N1CC(C)N(c2nc(=O)n3c4nc(c(C)cc24)-c2c(F)ccc(F)c2OCCOc2ccnc(C(C)C)c2-3)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)ccc(F)c2OCCOc2ccnc(C(C)C)c2-3)CC1C.

What is the InChIKey of 19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one?

The InChIKey is HZPOCPRZPKQKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O4.C32H31ClF2N6O4/c1-7-25(42)39-15-20(6)40(16-19(39)5)31-21-14-18(4)28-26-22(34)8-9-23(35)30(26)45-13-12-44-24-10-11-36-27(17(2)3)29(24)41(32(21)37-28)33(43)38-31;1-6-24(42)39-14-18(5)40(15-17(39)4)30-19-13-20(33)27-25-21(34)7-8-22(35)29(25)45-12-11-44-23-9-10-36-26(16(2)3)28(23)41(31(19)37-27)32(43)38-30/h7-11,14,17,19-20H,1,12-13,15-16H2,2-6H3;6-10,13,16-18H,1,11-12,14-15H2,2-5H3.

What are the key properties of 19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one?

19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one has a molecular weight of 1253.76 g/mol, XLogP of 10.22, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 19-chloro-22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one;22-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-13,16-difluoro-19-methyl-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18(26),19,21(25),22-decaen-24-one is sourced from PubChem (CID 158634564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).