23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one

C34H55F2N9O2 — CID 165012567

IUPAC23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[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(CCC4CCNC(C(C)C)C43)NN2)C[C@H]1C
InChIInChI=1S/C34H55F2N9O2/c1-6-27(46)42-15-20(5)43(16-19(42)4)32-23-14-25(36)30-28-24(35)8-7-9-26(28)44-17-22(40-41-44)11-10-21-12-13-37-29(18(2)3)31(21)45(33(23)38-30)34(47)39-32/h6,17-21,23-26,28-33,37-38,40-41H,1,7-16H2,2-5H3,(H,39,47)/t19-,20+,21?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?/m1/s1
InChIKeyJFLQFCCATDSIDX-AXRUUNKMSA-N
MW659.87 g/mol
LogP2.56
Rot. Bonds3

About 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[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-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one (PubChem CID 165012567) has the molecular formula C34H55F2N9O2 and a molecular weight of 659.87 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-8,9,10,17,20,22,27-heptazahexacyclo[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-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one
PubChem CID165012567
Molecular FormulaC34H55F2N9O2
Molecular Weight659.87 g/mol
Exact Mass659.44
IUPAC Name23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[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(CCC4CCNC(C(C)C)C43)NN2)C[C@H]1C
InChIInChI=1S/C34H55F2N9O2/c1-6-27(46)42-15-20(5)43(16-19(42)4)32-23-14-25(36)30-28-24(35)8-7-9-26(28)44-17-22(40-41-44)11-10-21-12-13-37-29(18(2)3)31(21)45(33(23)38-30)34(47)39-32/h6,17-21,23-26,28-33,37-38,40-41H,1,7-16H2,2-5H3,(H,39,47)/t19-,20+,21?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?/m1/s1
InChIKeyJFLQFCCATDSIDX-AXRUUNKMSA-N
XLogP2.56
TPSA107.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.87
LogP ≤ 52.56
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]-3,26-difluoro-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-8,9,10,17,20,22,27-heptazahexacyclo[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-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one (CID 165012567) is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[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-8,9,10,17,20,22,27-heptazahexacyclo[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-8,9,10,17,20,22,27-heptazahexacyclo[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(CCC4CCNC(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-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one?
The InChIKey is JFLQFCCATDSIDX-AXRUUNKMSA-N. The full InChI is InChI=1S/C34H55F2N9O2/c1-6-27(46)42-15-20(5)43(16-19(42)4)32-23-14-25(36)30-28-24(35)8-7-9-26(28)44-17-22(40-41-44)11-10-21-12-13-37-29(18(2)3)31(21)45(33(23)38-30)34(47)39-32/h6,17-21,23-26,28-33,37-38,40-41H,1,7-16H2,2-5H3,(H,39,47)/t19-,20+,21?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?/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-8,9,10,17,20,22,27-heptazahexacyclo[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-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one has a molecular weight of 659.87 g/mol, XLogP of 2.56, 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]-3,26-difluoro-18-propan-2-yl-8,9,10,17,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one is sourced from PubChem (CID 165012567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).