24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one

C36H59F2N9O2 — CID 164974824

IUPAC24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[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(CCN(C)C4CCCC(C(C)C)C43)NN2)C[C@H]1C
InChIInChI=1S/C36H59F2N9O2/c1-7-30(48)44-17-22(5)45(18-21(44)4)34-25-16-27(38)32-31-26(37)11-9-12-28(31)46-19-23(41-42-46)14-15-43(6)29-13-8-10-24(20(2)3)33(29)47(35(25)39-32)36(49)40-34/h7,19-22,24-29,31-35,39,41-42H,1,8-18H2,2-6H3,(H,40,49)/t21-,22+,24?,25?,26?,27?,28?,29?,31?,32?,33?,34?,35?/m1/s1
InChIKeyRNXXBZCLIOYFLC-KECOQTDASA-N
MW687.93 g/mol
LogP3.29
Rot. Bonds3

About 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[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-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one (PubChem CID 164974824) has the molecular formula C36H59F2N9O2 and a molecular weight of 687.93 g/mol. Its IUPAC name is 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[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-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one
PubChem CID164974824
Molecular FormulaC36H59F2N9O2
Molecular Weight687.93 g/mol
Exact Mass687.48
IUPAC Name24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[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(CCN(C)C4CCCC(C(C)C)C43)NN2)C[C@H]1C
InChIInChI=1S/C36H59F2N9O2/c1-7-30(48)44-17-22(5)45(18-21(44)4)34-25-16-27(38)32-31-26(37)11-9-12-28(31)46-19-23(41-42-46)14-15-43(6)29-13-8-10-24(20(2)3)33(29)47(35(25)39-32)36(49)40-34/h7,19-22,24-29,31-35,39,41-42H,1,8-18H2,2-6H3,(H,40,49)/t21-,22+,24?,25?,26?,27?,28?,29?,31?,32?,33?,34?,35?/m1/s1
InChIKeyRNXXBZCLIOYFLC-KECOQTDASA-N
XLogP3.29
TPSA98.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.93
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one with MolForge

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Related Compounds

CID 164948027
CID 164948027
CID 164960697
CID 164960697
CID 164965854
CID 164965854
CID 164965855
CID 164965855
CID 164966649
CID 164966649
CID 164974823
CID 164974823
CID 164976544
CID 164976544
CID 164990604
CID 164990604
CID 164990605
CID 164990605
CID 164996283
CID 164996283
CID 164996370
CID 164996370
CID 165002527
CID 165002527

Frequently Asked Questions

What is the IUPAC name of 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[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-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one (CID 164974824) is 24-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,27-difluoro-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[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-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[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-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[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(CCN(C)C4CCCC(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-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one?
The InChIKey is RNXXBZCLIOYFLC-KECOQTDASA-N. The full InChI is InChI=1S/C36H59F2N9O2/c1-7-30(48)44-17-22(5)45(18-21(44)4)34-25-16-27(38)32-31-26(37)11-9-12-28(31)46-19-23(41-42-46)14-15-43(6)29-13-8-10-24(20(2)3)33(29)47(35(25)39-32)36(49)40-34/h7,19-22,24-29,31-35,39,41-42H,1,8-18H2,2-6H3,(H,40,49)/t21-,22+,24?,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-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[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-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one has a molecular weight of 687.93 g/mol, XLogP of 3.29, 3 rotatable bonds, 4 hydrogen bond donors, and 8 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-14-methyl-19-propan-2-yl-8,9,10,14,21,23,28-heptazahexacyclo[19.6.2.18,11.02,7.015,20.025,29]triacont-11(30)-en-22-one is sourced from PubChem (CID 164974824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).