23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one

C35H56F2N8O2 — CID 164966649

IUPAC23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2C2=CN(CCC4CCNC(C(C)C)C43)NC2)C[C@H]1C
InChIInChI=1S/C35H56F2N8O2/c1-6-28(46)43-16-21(5)44(17-20(43)4)33-25-14-27(37)31-29-24(8-7-9-26(29)36)23-15-39-42(18-23)13-11-22-10-12-38-30(19(2)3)32(22)45(34(25)40-31)35(47)41-33/h6,18-22,24-27,29-34,38-40H,1,7-17H2,2-5H3,(H,41,47)/t20-,21+,22?,24?,25?,26?,27?,29?,30?,31?,32?,33?,34?/m1/s1
InChIKeyXJCMHZNXTMRQEO-XRNXNQASSA-N
MW658.88 g/mol
LogP2.95
Rot. Bonds3

About 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one (PubChem CID 164966649) 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-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(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-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one
PubChem CID164966649
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-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2C2=CN(CCC4CCNC(C(C)C)C43)NC2)C[C@H]1C
InChIInChI=1S/C35H56F2N8O2/c1-6-28(46)43-16-21(5)44(17-20(43)4)33-25-14-27(37)31-29-24(8-7-9-26(29)36)23-15-39-42(18-23)13-11-22-10-12-38-30(19(2)3)32(22)45(34(25)40-31)35(47)41-33/h6,18-22,24-27,29-34,38-40H,1,7-17H2,2-5H3,(H,41,47)/t20-,21+,22?,24?,25?,26?,27?,29?,30?,31?,32?,33?,34?/m1/s1
InChIKeyXJCMHZNXTMRQEO-XRNXNQASSA-N
XLogP2.95
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 ≤ 52.95
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-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(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-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(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-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one (CID 164966649) is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(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-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(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-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2C2=CN(CCC4CCNC(C(C)C)C43)NC2)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-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one?
The InChIKey is XJCMHZNXTMRQEO-XRNXNQASSA-N. The full InChI is InChI=1S/C35H56F2N8O2/c1-6-28(46)43-16-21(5)44(17-20(43)4)33-25-14-27(37)31-29-24(8-7-9-26(29)36)23-15-39-42(18-23)13-11-22-10-12-38-30(19(2)3)32(22)45(34(25)40-31)35(47)41-33/h6,18-22,24-27,29-34,38-40H,1,7-17H2,2-5H3,(H,41,47)/t20-,21+,22?,24?,25?,26?,27?,29?,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-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one?
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one has a molecular weight of 658.88 g/mol, XLogP of 2.95, 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-10,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-8(29)-en-21-one is sourced from PubChem (CID 164966649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).