21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one

C33H54ClFN6O3S — CID 165024630

IUPAC21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(Cl)CC42)C2C(F)CCCC2OCCCCSC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C33H54ClFN6O3S/c1-5-26(42)39-13-14-40(20(4)18-39)31-21-17-22(34)29-27-23(35)9-8-10-24(27)44-15-6-7-16-45-25-11-12-36-28(19(2)3)30(25)41(32(21)37-29)33(43)38-31/h5,19-25,27-32,36-37H,1,6-18H2,2-4H3,(H,38,43)/t20-,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m0/s1
InChIKeyGBWUKZHXLOMAQX-HCURTMIUSA-N
MW669.35 g/mol
LogP3.77
Rot. Bonds3

About 21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one

21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one (PubChem CID 165024630) has the molecular formula C33H54ClFN6O3S and a molecular weight of 669.35 g/mol. Its IUPAC name is 21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one.

Molecular Properties

Compound Name21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one
PubChem CID165024630
Molecular FormulaC33H54ClFN6O3S
Molecular Weight669.35 g/mol
Exact Mass668.37
IUPAC Name21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(Cl)CC42)C2C(F)CCCC2OCCCCSC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C33H54ClFN6O3S/c1-5-26(42)39-13-14-40(20(4)18-39)31-21-17-22(34)29-27-23(35)9-8-10-24(27)44-15-6-7-16-45-25-11-12-36-28(19(2)3)30(25)41(32(21)37-29)33(43)38-31/h5,19-25,27-32,36-37H,1,6-18H2,2-4H3,(H,38,43)/t20-,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m0/s1
InChIKeyGBWUKZHXLOMAQX-HCURTMIUSA-N
XLogP3.77
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.35
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one with MolForge

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Related Compounds

20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione
CID 165041457
18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione
CID 164972276
16,19-difluoro-9-(2-fluoroethoxy)-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 174019129
3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-11,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosan-19-one
CID 174007576
17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide
CID 164963320
16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 165019240
16,19-difluoro-11-methyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 164979883
(8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one
CID 165043824
3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one
CID 165002529
(9E)-3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacos-9-en-19-one
CID 164962184
16,19-difluoro-22-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 165035378
tert-butyl (3S)-4-[8-(2,2-difluoroethoxy)-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl]-3-methylpiperazine-1-carboxylate
CID 174019165

Frequently Asked Questions

What is the IUPAC name of 21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one?
The IUPAC name of 21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one (CID 165024630) is 21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one.
What is the SMILES notation for 21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one?
The canonical SMILES for 21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(Cl)CC42)C2C(F)CCCC2OCCCCSC2CCNC(C(C)C)C23)[C@@H](C)C1.
What is the InChIKey of 21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one?
The InChIKey is GBWUKZHXLOMAQX-HCURTMIUSA-N. The full InChI is InChI=1S/C33H54ClFN6O3S/c1-5-26(42)39-13-14-40(20(4)18-39)31-21-17-22(34)29-27-23(35)9-8-10-24(27)44-15-6-7-16-45-25-11-12-36-28(19(2)3)30(25)41(32(21)37-29)33(43)38-31/h5,19-25,27-32,36-37H,1,6-18H2,2-4H3,(H,38,43)/t20-,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m0/s1.
What are the key properties of 21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one?
21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one has a molecular weight of 669.35 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-chloro-18-fluoro-24-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-oxa-8-thia-1,4,25,28-tetrazapentacyclo[18.6.2.02,7.014,19.023,27]octacosan-26-one is sourced from PubChem (CID 165024630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).