(E)-4-(dimethylamino)-1-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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

C31H34FN5O2S — CID 59322665

IUPAC(E)-4-(dimethylamino)-1-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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)N1CCc2c(sc3ncnc(N[C@H](CCOCc4ccccc4F)c4ccccc4)c23)C1
InChIInChI=1S/C31H34FN5O2S/c1-36(2)16-8-13-28(38)37-17-14-24-27(19-37)40-31-29(24)30(33-21-34-31)35-26(22-9-4-3-5-10-22)15-18-39-20-23-11-6-7-12-25(23)32/h3-13,21,26H,14-20H2,1-2H3,(H,33,34,35)/b13-8+/t26-/m1/s1
InChIKeyFMTWWXWMOUJCTE-PVBLUSGHSA-N
MW559.71 g/mol
LogP5.59
Rot. Bonds11

About (E)-4-(dimethylamino)-1-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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 59322665) has the molecular formula C31H34FN5O2S and a molecular weight of 559.71 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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 CID59322665
Molecular FormulaC31H34FN5O2S
Molecular Weight559.71 g/mol
Exact Mass559.24
IUPAC Name(E)-4-(dimethylamino)-1-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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)N1CCc2c(sc3ncnc(N[C@H](CCOCc4ccccc4F)c4ccccc4)c23)C1
InChIInChI=1S/C31H34FN5O2S/c1-36(2)16-8-13-28(38)37-17-14-24-27(19-37)40-31-29(24)30(33-21-34-31)35-26(22-9-4-3-5-10-22)15-18-39-20-23-11-6-7-12-25(23)32/h3-13,21,26H,14-20H2,1-2H3,(H,33,34,35)/b13-8+/t26-/m1/s1
InChIKeyFMTWWXWMOUJCTE-PVBLUSGHSA-N
XLogP5.59
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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 59322665) is (E)-4-(dimethylamino)-1-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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)N1CCc2c(sc3ncnc(N[C@H](CCOCc4ccccc4F)c4ccccc4)c23)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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 FMTWWXWMOUJCTE-PVBLUSGHSA-N. The full InChI is InChI=1S/C31H34FN5O2S/c1-36(2)16-8-13-28(38)37-17-14-24-27(19-37)40-31-29(24)30(33-21-34-31)35-26(22-9-4-3-5-10-22)15-18-39-20-23-11-6-7-12-25(23)32/h3-13,21,26H,14-20H2,1-2H3,(H,33,34,35)/b13-8+/t26-/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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 559.71 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]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 59322665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).