3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one

C32H51F2N9O2 — CID 164996283

IUPAC3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CC4CCNC(C(C)C)C43)NN2)[C@@H](C)C1
InChIInChI=1S/C32H51F2N9O2/c1-5-25(44)40-11-12-41(18(4)15-40)30-21-14-23(34)28-26-22(33)7-6-8-24(26)42-16-20(38-39-42)13-19-9-10-35-27(17(2)3)29(19)43(31(21)36-28)32(45)37-30/h5,16-19,21-24,26-31,35-36,38-39H,1,6-15H2,2-4H3,(H,37,45)/t18-,19?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyFMRAMFDXMUULCM-IPDKCDANSA-N
MW631.82 g/mol
LogP1.78
Rot. Bonds3

About 3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one

3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one (PubChem CID 164996283) has the molecular formula C32H51F2N9O2 and a molecular weight of 631.82 g/mol. Its IUPAC name is 3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one.

Molecular Properties

Compound Name3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one
PubChem CID164996283
Molecular FormulaC32H51F2N9O2
Molecular Weight631.82 g/mol
Exact Mass631.41
IUPAC Name3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CC4CCNC(C(C)C)C43)NN2)[C@@H](C)C1
InChIInChI=1S/C32H51F2N9O2/c1-5-25(44)40-11-12-41(18(4)15-40)30-21-14-23(34)28-26-22(33)7-6-8-24(26)42-16-20(38-39-42)13-19-9-10-35-27(17(2)3)29(19)43(31(21)36-28)32(45)37-30/h5,16-19,21-24,26-31,35-36,38-39H,1,6-15H2,2-4H3,(H,37,45)/t18-,19?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyFMRAMFDXMUULCM-IPDKCDANSA-N
XLogP1.78
TPSA107.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.82
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one with MolForge

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Related Compounds

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,25-difluoro-17-propan-2-yl-8,9,10,19,21,26-hexazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one
CID 164948027
2-[4-(22-Fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.02,6.010,15.020,24]tetracos-5-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 164948374
2-[4-(21-Fluoro-16-oxo-13-propan-2-yl-2,3,4,12,15,17,22-heptazapentacyclo[13.6.2.12,5.09,14.019,23]tetracos-5(24)-en-18-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 164948375
3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 164960697
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
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
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
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-13-methyl-18-propan-2-yl-8,9,10,13,20,22,27-heptazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacos-11(29)-en-21-one
CID 164974823
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
2-[4-(23-Fluoro-18-oxo-15-propan-2-yl-2,3,4,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacos-5-en-20-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 164976316
2-[4-(22-Fluoro-17-oxo-14-propan-2-yl-2,3,4,13,16,18,23-heptazapentacyclo[14.6.2.12,5.010,15.020,24]pentacos-5(25)-en-19-yl)-5-methyl-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 164976317
3,27-difluoro-14-methyl-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 164976544

Frequently Asked Questions

What is the IUPAC name of 3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one?
The IUPAC name of 3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one (CID 164996283) is 3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one.
What is the SMILES notation for 3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one?
The canonical SMILES for 3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N2C=C(CC4CCNC(C(C)C)C43)NN2)[C@@H](C)C1.
What is the InChIKey of 3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one?
The InChIKey is FMRAMFDXMUULCM-IPDKCDANSA-N. The full InChI is InChI=1S/C32H51F2N9O2/c1-5-25(44)40-11-12-41(18(4)15-40)30-21-14-23(34)28-26-22(33)7-6-8-24(26)42-16-20(38-39-42)13-19-9-10-35-27(17(2)3)29(19)43(31(21)36-28)32(45)37-30/h5,16-19,21-24,26-31,35-36,38-39H,1,6-15H2,2-4H3,(H,37,45)/t18-,19?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?/m0/s1.
What are the key properties of 3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one?
3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one has a molecular weight of 631.82 g/mol, XLogP of 1.78, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,25-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-propan-2-yl-8,9,10,16,19,21,26-heptazahexacyclo[17.6.2.18,11.02,7.013,18.023,27]octacos-11(28)-en-20-one is sourced from PubChem (CID 164996283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).