(E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one

C23H26ClFN6OS — CID 89199556

IUPAC(E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCNCC1)N1CCc2c(sc3ncnc(NC4=CC(Cl)C(F)C=C4)c23)C1
InChIInChI=1S/C23H26ClFN6OS/c24-17-12-15(3-4-18(17)25)29-22-21-16-5-9-31(13-19(16)33-23(21)28-14-27-22)20(32)2-1-8-30-10-6-26-7-11-30/h1-4,12,14,17-18,26H,5-11,13H2,(H,27,28,29)/b2-1+
InChIKeyXRAXIXBMVVHYHU-OWOJBTEDSA-N
MW489.02 g/mol
LogP2.85
Rot. Bonds5

About (E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one

(E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one (PubChem CID 89199556) has the molecular formula C23H26ClFN6OS and a molecular weight of 489.02 g/mol. Its IUPAC name is (E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one
PubChem CID89199556
Molecular FormulaC23H26ClFN6OS
Molecular Weight489.02 g/mol
Exact Mass488.16
IUPAC Name(E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCNCC1)N1CCc2c(sc3ncnc(NC4=CC(Cl)C(F)C=C4)c23)C1
InChIInChI=1S/C23H26ClFN6OS/c24-17-12-15(3-4-18(17)25)29-22-21-16-5-9-31(13-19(16)33-23(21)28-14-27-22)20(32)2-1-8-30-10-6-26-7-11-30/h1-4,12,14,17-18,26H,5-11,13H2,(H,27,28,29)/b2-1+
InChIKeyXRAXIXBMVVHYHU-OWOJBTEDSA-N
XLogP2.85
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 52.85
H-Bond Donors ≤ 52
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 (E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one (CID 89199556) is (E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one is O=C(/C=C/CN1CCNCC1)N1CCc2c(sc3ncnc(NC4=CC(Cl)C(F)C=C4)c23)C1.
What is the InChIKey of (E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one?
The InChIKey is XRAXIXBMVVHYHU-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H26ClFN6OS/c24-17-12-15(3-4-18(17)25)29-22-21-16-5-9-31(13-19(16)33-23(21)28-14-27-22)20(32)2-1-8-30-10-6-26-7-11-30/h1-4,12,14,17-18,26H,5-11,13H2,(H,27,28,29)/b2-1+.
What are the key properties of (E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one?
(E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one has a molecular weight of 489.02 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperazin-1-ylbut-2-en-1-one is sourced from PubChem (CID 89199556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).