(E)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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

C27H33FN6O2S — CID 140762978

IUPAC(E)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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/CN1CCN(CCF)CC1)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIInChI=1S/C27H33FN6O2S/c28-9-12-33-15-13-32(14-16-33)10-4-7-24(36)34-11-8-21-23(17-34)37-27-25(21)26(29-19-30-27)31-22(18-35)20-5-2-1-3-6-20/h1-7,19,22,35H,8-18H2,(H,29,30,31)/b7-4+/t22-/m1/s1
InChIKeyAJBTWAYLRAEKBN-ZMTJCJBESA-N
MW524.67 g/mol
LogP2.86
Rot. Bonds9

About (E)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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 140762978) has the molecular formula C27H33FN6O2S and a molecular weight of 524.67 g/mol. Its IUPAC name is (E)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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 CID140762978
Molecular FormulaC27H33FN6O2S
Molecular Weight524.67 g/mol
Exact Mass524.24
IUPAC Name(E)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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/CN1CCN(CCF)CC1)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIInChI=1S/C27H33FN6O2S/c28-9-12-33-15-13-32(14-16-33)10-4-7-24(36)34-11-8-21-23(17-34)37-27-25(21)26(29-19-30-27)31-22(18-35)20-5-2-1-3-6-20/h1-7,19,22,35H,8-18H2,(H,29,30,31)/b7-4+/t22-/m1/s1
InChIKeyAJBTWAYLRAEKBN-ZMTJCJBESA-N
XLogP2.86
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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 140762978) is (E)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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/CN1CCN(CCF)CC1)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.
What is the InChIKey of (E)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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 AJBTWAYLRAEKBN-ZMTJCJBESA-N. The full InChI is InChI=1S/C27H33FN6O2S/c28-9-12-33-15-13-32(14-16-33)10-4-7-24(36)34-11-8-21-23(17-34)37-27-25(21)26(29-19-30-27)31-22(18-35)20-5-2-1-3-6-20/h1-7,19,22,35H,8-18H2,(H,29,30,31)/b7-4+/t22-/m1/s1.
What are the key properties of (E)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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 524.67 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2-fluoroethyl)piperazin-1-yl]-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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 140762978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).