(E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C26H27ClFN5OS — CID 58116826

IUPAC(E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESO=C(/C=C/CN1CC2CCC1CC2)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIInChI=1S/C26H27ClFN5OS/c27-20-12-17(5-8-21(20)28)31-25-24-19-9-11-33(14-22(19)35-26(24)30-15-29-25)23(34)2-1-10-32-13-16-3-6-18(32)7-4-16/h1-2,5,8,12,15-16,18H,3-4,6-7,9-11,13-14H2,(H,29,30,31)/b2-1+
InChIKeySFVRZOXGBGIHJL-OWOJBTEDSA-N
MW512.05 g/mol
LogP5.54
Rot. Bonds5

About (E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

(E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 58116826) has the molecular formula C26H27ClFN5OS and a molecular weight of 512.05 g/mol. Its IUPAC name is (E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
PubChem CID58116826
Molecular FormulaC26H27ClFN5OS
Molecular Weight512.05 g/mol
Exact Mass511.16
IUPAC Name(E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESO=C(/C=C/CN1CC2CCC1CC2)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIInChI=1S/C26H27ClFN5OS/c27-20-12-17(5-8-21(20)28)31-25-24-19-9-11-33(14-22(19)35-26(24)30-15-29-25)23(34)2-1-10-32-13-16-3-6-18(32)7-4-16/h1-2,5,8,12,15-16,18H,3-4,6-7,9-11,13-14H2,(H,29,30,31)/b2-1+
InChIKeySFVRZOXGBGIHJL-OWOJBTEDSA-N
XLogP5.54
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one with MolForge

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Related Compounds

(E)-4-(8-azabicyclo[5.2.0]nonan-8-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 71025432
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(4-cyclopentylpiperazin-1-yl)but-2-en-1-one
CID 123872766
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylpiperidin-1-yl)but-2-en-1-one
CID 66877451
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-thiomorpholin-4-ylbut-2-en-1-one
CID 66877709
(E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 70915393
(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one
CID 59587028
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-hydroxypent-2-en-1-one
CID 66900147
(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one
CID 59586963
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one
CID 123258760
1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide
CID 123729844
4-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58116823
ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate
CID 58116891

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 58116826) is (E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is O=C(/C=C/CN1CC2CCC1CC2)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1.
What is the InChIKey of (E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The InChIKey is SFVRZOXGBGIHJL-OWOJBTEDSA-N. The full InChI is InChI=1S/C26H27ClFN5OS/c27-20-12-17(5-8-21(20)28)31-25-24-19-9-11-33(14-22(19)35-26(24)30-15-29-25)23(34)2-1-10-32-13-16-3-6-18(32)7-4-16/h1-2,5,8,12,15-16,18H,3-4,6-7,9-11,13-14H2,(H,29,30,31)/b2-1+.
What are the key properties of (E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
(E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 512.05 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 58116826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).