(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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

C23H23F4N5O2S — CID 59322581

IUPAC(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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
SMILESCN(C)C/C=C/C(=O)N1C(F)(F)Cc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1(F)F
InChIInChI=1S/C23H23F4N5O2S/c1-31(2)10-6-9-17(34)32-22(24,25)11-15-18-20(30-16(12-33)14-7-4-3-5-8-14)28-13-29-21(18)35-19(15)23(32,26)27/h3-9,13,16,33H,10-12H2,1-2H3,(H,28,29,30)/b9-6+/t16-/m1/s1
InChIKeySYOQIDNEEDLRCB-YXMGTMDOSA-N
MW509.53 g/mol
LogP3.98
Rot. Bonds7

About (E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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 59322581) has the molecular formula C23H23F4N5O2S and a molecular weight of 509.53 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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 CID59322581
Molecular FormulaC23H23F4N5O2S
Molecular Weight509.53 g/mol
Exact Mass509.15
IUPAC Name(E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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
SMILESCN(C)C/C=C/C(=O)N1C(F)(F)Cc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1(F)F
InChIInChI=1S/C23H23F4N5O2S/c1-31(2)10-6-9-17(34)32-22(24,25)11-15-18-20(30-16(12-33)14-7-4-3-5-8-14)28-13-29-21(18)35-19(15)23(32,26)27/h3-9,13,16,33H,10-12H2,1-2H3,(H,28,29,30)/b9-6+/t16-/m1/s1
InChIKeySYOQIDNEEDLRCB-YXMGTMDOSA-N
XLogP3.98
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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 59322581) is (E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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 CN(C)C/C=C/C(=O)N1C(F)(F)Cc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1(F)F.
What is the InChIKey of (E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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 SYOQIDNEEDLRCB-YXMGTMDOSA-N. The full InChI is InChI=1S/C23H23F4N5O2S/c1-31(2)10-6-9-17(34)32-22(24,25)11-15-18-20(30-16(12-33)14-7-4-3-5-8-14)28-13-29-21(18)35-19(15)23(32,26)27/h3-9,13,16,33H,10-12H2,1-2H3,(H,28,29,30)/b9-6+/t16-/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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 509.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[10,10,12,12-tetrafluoro-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 59322581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).