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

C34H36F2N8O3 — CID 164773219

About 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-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 (PubChem CID 164773219) has the molecular formula C34H36F2N8O3 and a molecular weight of 642.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164773219
• Molecular Formula: C34H36F2N8O3
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.29
• IUPAC Name: 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
• SMILES: 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
• InChI: InChI=1S/C34H36F2N8O3/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/h7-11,13,15,18-20H,1,12,14,16-17H2,2-6H3,(H,38,46)/t19-,20+/m1/s1
• InChIKey: JLGUBWZWMWWJRG-UXHICEINSA-N
• XLogP: 4.56
• TPSA: 116.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-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?

The IUPAC name of 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 (CID 164773219) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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.

What is the InChIKey of 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?

The InChIKey is JLGUBWZWMWWJRG-UXHICEINSA-N. The full InChI is InChI=1S/C34H36F2N8O3/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/h7-11,13,15,18-20H,1,12,14,16-17H2,2-6H3,(H,38,46)/t19-,20+/m1/s1.

What are the key properties of 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-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 has a molecular weight of 642.71 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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-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 is sourced from PubChem (CID 164773219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).