16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione

C128H166F8N28O12 — CID 165027123

About 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione

16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione (PubChem CID 165027123) has the molecular formula C128H166F8N28O12 and a molecular weight of 2440.90 g/mol. Its IUPAC name is 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione.

Molecular Properties

• Compound Name: 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione
• PubChem CID: 165027123
• Molecular Formula: C128H166F8N28O12
• Molecular Weight: 2440.90 g/mol
• Exact Mass: 2439.31
• IUPAC Name: 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCNc2ccnc(C(C)C)c2-3)CC1.C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NC=CC(=O)C2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NCCC(=O)C2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCNc2ccnc(C(C)C)c2-3)C[C@H]1C
• InChI: InChI=1S/C33H53F2N7O3.C33H51F2N7O3.C32H33F2N7O3.C30H29F2N7O3/c2*1-6-26(44)40-15-19(5)41(16-18(40)4)31-21-14-23(35)29-27-22(34)8-7-9-24(27)36-13-11-25(43)20-10-12-37-28(17(2)3)30(20)42(32(21)38-29)33(45)39-31;1-6-25(42)39-15-19(5)40(16-18(39)4)30-20-14-22(34)28-26-21(33)8-7-9-24(26)44-13-12-35-23-10-11-36-27(17(2)3)29(23)41(31(20)37-28)32(43)38-30;1-4-23(40)37-11-13-38(14-12-37)28-18-16-20(32)26-24-19(31)6-5-7-22(24)42-15-10-33-21-8-9-34-25(17(2)3)27(21)39(29(18)35-26)30(41)36-28/h6,17-24,27-32,36-38H,1,7-16H2,2-5H3,(H,39,45);6,11,13,17-24,27-32,36-38H,1,7-10,12,14-16H2,2-5H3,(H,39,45);6-11,14,17-19,35H,1,12-13,15-16H2,2-5H3;4-9,16-17,33H,1,10-15H2,2-3H3/t2*18-,19+,20?,21?,22?,23?,24?,27?,28?,29?,30?,31?,32?;18-,19+;/m111./s1
• InChIKey: XUTPZQUGIOJQDP-CMSHEVBLSA-N
• XLogP: 12.99
• TPSA: 429.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2440.90
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione?

The IUPAC name of 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione (CID 165027123) is 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione.

What is the SMILES notation for 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione?

The canonical SMILES for 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCNc2ccnc(C(C)C)c2-3)CC1.C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NC=CC(=O)C2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NCCC(=O)C2CCNC(C(C)C)C23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCNc2ccnc(C(C)C)c2-3)C[C@H]1C.

What is the InChIKey of 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione?

The InChIKey is XUTPZQUGIOJQDP-CMSHEVBLSA-N. The full InChI is InChI=1S/C33H53F2N7O3.C33H51F2N7O3.C32H33F2N7O3.C30H29F2N7O3/c2*1-6-26(44)40-15-19(5)41(16-18(40)4)31-21-14-23(35)29-27-22(34)8-7-9-24(27)36-13-11-25(43)20-10-12-37-28(17(2)3)30(20)42(32(21)38-29)33(45)39-31;1-6-25(42)39-15-19(5)40(16-18(39)4)30-20-14-22(34)28-26-21(33)8-7-9-24(26)44-13-12-35-23-10-11-36-27(17(2)3)29(23)41(31(20)37-28)32(43)38-30;1-4-23(40)37-11-13-38(14-12-37)28-18-16-20(32)26-24-19(31)6-5-7-22(24)42-15-10-33-21-8-9-34-25(17(2)3)27(21)39(29(18)35-26)30(41)36-28/h6,17-24,27-32,36-38H,1,7-16H2,2-5H3,(H,39,45);6,11,13,17-24,27-32,36-38H,1,7-10,12,14-16H2,2-5H3,(H,39,45);6-11,14,17-19,35H,1,12-13,15-16H2,2-5H3;4-9,16-17,33H,1,10-15H2,2-3H3/t2*18-,19+,20?,21?,22?,23?,24?,27?,28?,29?,30?,31?,32?;18-,19+;/m111./s1.

What are the key properties of 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione?

16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione has a molecular weight of 2440.90 g/mol, XLogP of 12.99, 12 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 16,19-difluoro-3-propan-2-yl-22-(4-prop-2-enoylpiperazin-1-yl)-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-11-oxa-1,4,8,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-8,24-dione;22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-9-ene-8,24-dione is sourced from PubChem (CID 165027123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).