3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one

C34H55F2N9O2 — CID 164996370

IUPAC3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CN(C)C4CCCC(C(C)C)C43)NN2)[C@@H](C)C1
InChIInChI=1S/C34H55F2N9O2/c1-6-28(46)42-13-14-43(20(4)16-42)32-23-15-25(36)30-29-24(35)10-8-11-26(29)44-18-21(39-40-44)17-41(5)27-12-7-9-22(19(2)3)31(27)45(33(23)37-30)34(47)38-32/h6,18-20,22-27,29-33,37,39-40H,1,7-17H2,2-5H3,(H,38,47)/t20-,22?,23?,24?,25?,26?,27?,29?,30?,31?,32?,33?/m0/s1
InChIKeyAFJWUDRZOHYEHG-OFINSMIZSA-N
MW659.87 g/mol
LogP2.51
Rot. Bonds3

About 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one

3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one (PubChem CID 164996370) has the molecular formula C34H55F2N9O2 and a molecular weight of 659.87 g/mol. Its IUPAC name is 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one.

Molecular Properties

Compound Name3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one
PubChem CID164996370
Molecular FormulaC34H55F2N9O2
Molecular Weight659.87 g/mol
Exact Mass659.44
IUPAC Name3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CN(C)C4CCCC(C(C)C)C43)NN2)[C@@H](C)C1
InChIInChI=1S/C34H55F2N9O2/c1-6-28(46)42-13-14-43(20(4)16-42)32-23-15-25(36)30-29-24(35)10-8-11-26(29)44-18-21(39-40-44)17-41(5)27-12-7-9-22(19(2)3)31(27)45(33(23)37-30)34(47)38-32/h6,18-20,22-27,29-33,37,39-40H,1,7-17H2,2-5H3,(H,38,47)/t20-,22?,23?,24?,25?,26?,27?,29?,30?,31?,32?,33?/m0/s1
InChIKeyAFJWUDRZOHYEHG-OFINSMIZSA-N
XLogP2.51
TPSA98.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.87
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one?
The IUPAC name of 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one (CID 164996370) is 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one.
What is the SMILES notation for 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one?
The canonical SMILES for 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CN(C)C4CCCC(C(C)C)C43)NN2)[C@@H](C)C1.
What is the InChIKey of 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one?
The InChIKey is AFJWUDRZOHYEHG-OFINSMIZSA-N. The full InChI is InChI=1S/C34H55F2N9O2/c1-6-28(46)42-13-14-43(20(4)16-42)32-23-15-25(36)30-29-24(35)10-8-11-26(29)44-18-21(39-40-44)17-41(5)27-12-7-9-22(19(2)3)31(27)45(33(23)37-30)34(47)38-32/h6,18-20,22-27,29-33,37,39-40H,1,7-17H2,2-5H3,(H,38,47)/t20-,22?,23?,24?,25?,26?,27?,29?,30?,31?,32?,33?/m0/s1.
What are the key properties of 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one?
3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one has a molecular weight of 659.87 g/mol, XLogP of 2.51, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,26-difluoro-13-methyl-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one is sourced from PubChem (CID 164996370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).