bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine

C25H26FN3O8S — CID 6442920

IUPACbis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
SMILESCN1CCN2c3cc(F)ccc3C(c3cccs3)=NCC2C1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H18FN3S.2C4H4O4/c1-20-6-7-21-13(11-20)10-19-17(16-3-2-8-22-16)14-5-4-12(18)9-15(14)21;2*5-3(6)1-2-4(7)8/h2-5,8-9,13H,6-7,10-11H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyRZJUIBXCUCYJRN-LVEZLNDCSA-N
MW547.56 g/mol
LogP2.28
Rot. Bonds5

About bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine

bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine (PubChem CID 6442920) has the molecular formula C25H26FN3O8S and a molecular weight of 547.56 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
PubChem CID6442920
Molecular FormulaC25H26FN3O8S
Molecular Weight547.56 g/mol
Exact Mass547.14
IUPAC Namebis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
SMILESCN1CCN2c3cc(F)ccc3C(c3cccs3)=NCC2C1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H18FN3S.2C4H4O4/c1-20-6-7-21-13(11-20)10-19-17(16-3-2-8-22-16)14-5-4-12(18)9-15(14)21;2*5-3(6)1-2-4(7)8/h2-5,8-9,13H,6-7,10-11H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyRZJUIBXCUCYJRN-LVEZLNDCSA-N
XLogP2.28
TPSA168.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine with MolForge

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Related Compounds

Timelotem
CID 65844
KC 5944
CID 137311
3-ethyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
CID 3064636
Timelotem dimaleate
CID 6918060
(E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]prop-2-enoic acid
CID 43313036
(E)-3-[5-fluoro-2-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 43527797
(E)-3-[5-fluoro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 43528476
3-[2-[Ethyl(thiophen-2-ylmethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 76904149
3-[5-Fluoro-2-[methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
CID 76909806
3-[5-Fluoro-2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
CID 79489149
(E)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-6-fluorophenyl]prop-2-enoic acid
CID 108307624
(E)-3-[2-fluoro-6-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 108307693

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The IUPAC name of bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine (CID 6442920) is bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The canonical SMILES for bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine is CN1CCN2c3cc(F)ccc3C(c3cccs3)=NCC2C1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The InChIKey is RZJUIBXCUCYJRN-LVEZLNDCSA-N. The full InChI is InChI=1S/C17H18FN3S.2C4H4O4/c1-20-6-7-21-13(11-20)10-19-17(16-3-2-8-22-16)14-5-4-12(18)9-15(14)21;2*5-3(6)1-2-4(7)8/h2-5,8-9,13H,6-7,10-11H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine has a molecular weight of 547.56 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 6442920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).