23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one

C33H53F2N9O2 — CID 164990604

IUPAC23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2CC2=CN(NN2)C2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C33H53F2N9O2/c1-6-26(45)41-14-19(5)42(15-18(41)4)31-22-13-24(35)29-27-20(8-7-9-23(27)34)12-21-16-43(40-39-21)25-10-11-36-28(17(2)3)30(25)44(32(22)37-29)33(46)38-31/h6,16-20,22-25,27-32,36-37,39-40H,1,7-15H2,2-5H3,(H,38,46)/t18-,19+,20?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m1/s1
InChIKeySOOHITBXPFMZFW-MYRJZBIZSA-N
MW645.84 g/mol
LogP2.17
Rot. Bonds3

About 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one (PubChem CID 164990604) has the molecular formula C33H53F2N9O2 and a molecular weight of 645.84 g/mol. Its IUPAC name is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one.

Molecular Properties

Compound Name23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one
PubChem CID164990604
Molecular FormulaC33H53F2N9O2
Molecular Weight645.84 g/mol
Exact Mass645.43
IUPAC Name23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2CC2=CN(NN2)C2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C33H53F2N9O2/c1-6-26(45)41-14-19(5)42(15-18(41)4)31-22-13-24(35)29-27-20(8-7-9-23(27)34)12-21-16-43(40-39-21)25-10-11-36-28(17(2)3)30(25)44(32(22)37-29)33(46)38-31/h6,16-20,22-25,27-32,36-37,39-40H,1,7-15H2,2-5H3,(H,38,46)/t18-,19+,20?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m1/s1
InChIKeySOOHITBXPFMZFW-MYRJZBIZSA-N
XLogP2.17
TPSA107.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.84
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one?
The IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one (CID 164990604) is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one.
What is the SMILES notation for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one?
The canonical SMILES for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2CC2=CN(NN2)C2CCNC(C(C)C)C23)C[C@H]1C.
What is the InChIKey of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one?
The InChIKey is SOOHITBXPFMZFW-MYRJZBIZSA-N. The full InChI is InChI=1S/C33H53F2N9O2/c1-6-26(45)41-14-19(5)42(15-18(41)4)31-22-13-24(35)29-27-20(8-7-9-23(27)34)12-21-16-43(40-39-21)25-10-11-36-28(17(2)3)30(25)44(32(22)37-29)33(46)38-31/h6,16-20,22-25,27-32,36-37,39-40H,1,7-15H2,2-5H3,(H,38,46)/t18-,19+,20?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m1/s1.
What are the key properties of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one?
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one has a molecular weight of 645.84 g/mol, XLogP of 2.17, 3 rotatable bonds, 5 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-3-propan-2-yl-1,4,8,9,10,24,27-heptazahexacyclo[17.6.2.18,11.02,7.013,18.022,26]octacos-11(28)-en-25-one is sourced from PubChem (CID 164990604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).