23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one

C35H56F2N8O2 — CID 164965854

IUPAC23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CCC4CCCC(C(C)C)C43)NN2)C[C@H]1C
InChIInChI=1S/C35H56F2N8O2/c1-6-29(46)42-16-21(5)43(17-20(42)4)33-25-15-27(37)31-30-26(36)11-8-12-28(30)44-18-23(40-41-44)14-13-22-9-7-10-24(19(2)3)32(22)45(34(25)38-31)35(47)39-33/h6,18-22,24-28,30-34,38,40-41H,1,7-17H2,2-5H3,(H,39,47)/t20-,21+,22?,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?/m1/s1
InChIKeyUCSQZOXMHCCRED-UBIXDQJYSA-N
MW658.88 g/mol
LogP3.99
Rot. Bonds3

About 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one (PubChem CID 164965854) has the molecular formula C35H56F2N8O2 and a molecular weight of 658.88 g/mol. Its IUPAC name is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one.

Molecular Properties

Compound Name23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one
PubChem CID164965854
Molecular FormulaC35H56F2N8O2
Molecular Weight658.88 g/mol
Exact Mass658.45
IUPAC Name23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CCC4CCCC(C(C)C)C43)NN2)C[C@H]1C
InChIInChI=1S/C35H56F2N8O2/c1-6-29(46)42-16-21(5)43(17-20(42)4)33-25-15-27(37)31-30-26(36)11-8-12-28(30)44-18-23(40-41-44)14-13-22-9-7-10-24(19(2)3)32(22)45(34(25)38-31)35(47)39-33/h6,18-22,24-28,30-34,38,40-41H,1,7-17H2,2-5H3,(H,39,47)/t20-,21+,22?,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?/m1/s1
InChIKeyUCSQZOXMHCCRED-UBIXDQJYSA-N
XLogP3.99
TPSA95.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.88
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[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 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one?
The IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one (CID 164965854) is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one.
What is the SMILES notation for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one?
The canonical SMILES for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CCC4CCCC(C(C)C)C43)NN2)C[C@H]1C.
What is the InChIKey of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one?
The InChIKey is UCSQZOXMHCCRED-UBIXDQJYSA-N. The full InChI is InChI=1S/C35H56F2N8O2/c1-6-29(46)42-16-21(5)43(17-20(42)4)33-25-15-27(37)31-30-26(36)11-8-12-28(30)44-18-23(40-41-44)14-13-22-9-7-10-24(19(2)3)32(22)45(34(25)38-31)35(47)39-33/h6,18-22,24-28,30-34,38,40-41H,1,7-17H2,2-5H3,(H,39,47)/t20-,21+,22?,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?/m1/s1.
What are the key properties of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one?
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one has a molecular weight of 658.88 g/mol, XLogP of 3.99, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one is sourced from PubChem (CID 164965854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).