3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one

C34H54F2N8O2 — CID 164960697

About 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one

3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one (PubChem CID 164960697) has the molecular formula C34H54F2N8O2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one.

Molecular Properties

• Compound Name: 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one
• PubChem CID: 164960697
• Molecular Formula: C34H54F2N8O2
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.43
• IUPAC Name: 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one
• SMILES: C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2C2=CN(CCC4CCNC(C(C)C)C43)NC2)[C@@H](C)C1
• InChI: InChI=1S/C34H54F2N8O2/c1-5-27(45)41-13-14-43(20(4)17-41)32-24-15-26(36)30-28-23(7-6-8-25(28)35)22-16-38-42(18-22)12-10-21-9-11-37-29(19(2)3)31(21)44(33(24)39-30)34(46)40-32/h5,18-21,23-26,28-33,37-39H,1,6-17H2,2-4H3,(H,40,46)/t20-,21?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?/m0/s1
• InChIKey: QZZXZHCTEKMJRV-HJDGIRONSA-N
• XLogP: 2.56
• TPSA: 95.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one?

The IUPAC name of 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one (CID 164960697) is 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one.

What is the SMILES notation for 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one?

The canonical SMILES for 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2C2=CN(CCC4CCNC(C(C)C)C43)NC2)[C@@H](C)C1.

What is the InChIKey of 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one?

The InChIKey is QZZXZHCTEKMJRV-HJDGIRONSA-N. The full InChI is InChI=1S/C34H54F2N8O2/c1-5-27(45)41-13-14-43(20(4)17-41)32-24-15-26(36)30-28-23(7-6-8-25(28)35)22-16-38-42(18-22)12-10-21-9-11-37-29(19(2)3)31(21)44(33(24)39-30)34(46)40-32/h5,18-21,23-26,28-33,37-39H,1,6-17H2,2-4H3,(H,40,46)/t20-,21?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?/m0/s1.

What are the key properties of 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one?

3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one has a molecular weight of 644.86 g/mol, XLogP of 2.56, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one is sourced from PubChem (CID 164960697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).