24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one

C36H58F2N8O2 — CID 164965855

IUPAC24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CCCC4CCCC(C(C)C)C43)NN2)C[C@H]1C
InChIInChI=1S/C36H58F2N8O2/c1-6-30(47)43-17-22(5)44(18-21(43)4)34-26-16-28(38)32-31-27(37)14-9-15-29(31)45-19-24(41-42-45)12-7-10-23-11-8-13-25(20(2)3)33(23)46(35(26)39-32)36(48)40-34/h6,19-23,25-29,31-35,39,41-42H,1,7-18H2,2-5H3,(H,40,48)/t21-,22+,23?,25?,26?,27?,28?,29?,31?,32?,33?,34?,35?/m1/s1
InChIKeyMVDJYJMHLMPWTQ-KZDVTGACSA-N
MW672.91 g/mol
LogP4.39
Rot. Bonds3

About 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one

24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one (PubChem CID 164965855) has the molecular formula C36H58F2N8O2 and a molecular weight of 672.91 g/mol. Its IUPAC name is 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one.

Molecular Properties

Compound Name24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one
PubChem CID164965855
Molecular FormulaC36H58F2N8O2
Molecular Weight672.91 g/mol
Exact Mass672.47
IUPAC Name24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CCCC4CCCC(C(C)C)C43)NN2)C[C@H]1C
InChIInChI=1S/C36H58F2N8O2/c1-6-30(47)43-17-22(5)44(18-21(43)4)34-26-16-28(38)32-31-27(37)14-9-15-29(31)45-19-24(41-42-45)12-7-10-23-11-8-13-25(20(2)3)33(23)46(35(26)39-32)36(48)40-34/h6,19-23,25-29,31-35,39,41-42H,1,7-18H2,2-5H3,(H,40,48)/t21-,22+,23?,25?,26?,27?,28?,29?,31?,32?,33?,34?,35?/m1/s1
InChIKeyMVDJYJMHLMPWTQ-KZDVTGACSA-N
XLogP4.39
TPSA95.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.91
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one?
The IUPAC name of 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one (CID 164965855) is 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one.
What is the SMILES notation for 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one?
The canonical SMILES for 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CCCC4CCCC(C(C)C)C43)NN2)C[C@H]1C.
What is the InChIKey of 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one?
The InChIKey is MVDJYJMHLMPWTQ-KZDVTGACSA-N. The full InChI is InChI=1S/C36H58F2N8O2/c1-6-30(47)43-17-22(5)44(18-21(43)4)34-26-16-28(38)32-31-27(37)14-9-15-29(31)45-19-24(41-42-45)12-7-10-23-11-8-13-25(20(2)3)33(23)46(35(26)39-32)36(48)40-34/h6,19-23,25-29,31-35,39,41-42H,1,7-18H2,2-5H3,(H,40,48)/t21-,22+,23?,25?,26?,27?,28?,29?,31?,32?,33?,34?,35?/m1/s1.
What are the key properties of 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one?
24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one has a molecular weight of 672.91 g/mol, XLogP of 4.39, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-19-propan-2-yl-8,9,10,21,23,28-hexazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one is sourced from PubChem (CID 164965855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).