22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one

C34H54F2N8O2 — CID 164948027

IUPAC22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CC4CCCC(C(C)C)C43)NN2)C[C@H]1C
InChIInChI=1S/C34H54F2N8O2/c1-6-28(45)41-15-20(5)42(16-19(41)4)32-24-14-26(36)30-29-25(35)11-8-12-27(29)43-17-22(39-40-43)13-21-9-7-10-23(18(2)3)31(21)44(33(24)37-30)34(46)38-32/h6,17-21,23-27,29-33,37,39-40H,1,7-16H2,2-5H3,(H,38,46)/t19-,20+,21?,23?,24?,25?,26?,27?,29?,30?,31?,32?,33?/m1/s1
InChIKeyLLYHTZOKPRLBMY-FEKPNWOUSA-N
MW644.86 g/mol
LogP3.60
Rot. Bonds3

About 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one (PubChem CID 164948027) has the molecular formula C34H54F2N8O2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one.

Molecular Properties

Compound Name22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one
PubChem CID164948027
Molecular FormulaC34H54F2N8O2
Molecular Weight644.86 g/mol
Exact Mass644.43
IUPAC Name22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CC4CCCC(C(C)C)C43)NN2)C[C@H]1C
InChIInChI=1S/C34H54F2N8O2/c1-6-28(45)41-15-20(5)42(16-19(41)4)32-24-14-26(36)30-29-25(35)11-8-12-27(29)43-17-22(39-40-43)13-21-9-7-10-23(18(2)3)31(21)44(33(24)37-30)34(46)38-32/h6,17-21,23-27,29-33,37,39-40H,1,7-16H2,2-5H3,(H,38,46)/t19-,20+,21?,23?,24?,25?,26?,27?,29?,30?,31?,32?,33?/m1/s1
InChIKeyLLYHTZOKPRLBMY-FEKPNWOUSA-N
XLogP3.60
TPSA95.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.86
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one?
The IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one (CID 164948027) is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one.
What is the SMILES notation for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one?
The canonical SMILES for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CC4CCCC(C(C)C)C43)NN2)C[C@H]1C.
What is the InChIKey of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one?
The InChIKey is LLYHTZOKPRLBMY-FEKPNWOUSA-N. The full InChI is InChI=1S/C34H54F2N8O2/c1-6-28(45)41-15-20(5)42(16-19(41)4)32-24-14-26(36)30-29-25(35)11-8-12-27(29)43-17-22(39-40-43)13-21-9-7-10-23(18(2)3)31(21)44(33(24)37-30)34(46)38-32/h6,17-21,23-27,29-33,37,39-40H,1,7-16H2,2-5H3,(H,38,46)/t19-,20+,21?,23?,24?,25?,26?,27?,29?,30?,31?,32?,33?/m1/s1.
What are the key properties of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one?
22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one has a molecular weight of 644.86 g/mol, XLogP of 3.60, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one is sourced from PubChem (CID 164948027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).