(Z)-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

C21H22FN3O4S — CID 20843175

IUPAC(Z)-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
InChIInChI=1S/C17H18FN3S.C4H4O4/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;5-3(6)1-2-4(7)8/h2-5,8-9,13H,6-7,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQZVFLCZACBFSKJ-BTJKTKAUSA-N
MW431.49 g/mol
LogP2.57
Rot. Bonds3

About (Z)-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

(Z)-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 20843175) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is (Z)-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 Name(Z)-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 CID20843175
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name(Z)-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
InChIInChI=1S/C17H18FN3S.C4H4O4/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;5-3(6)1-2-4(7)8/h2-5,8-9,13H,6-7,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQZVFLCZACBFSKJ-BTJKTKAUSA-N
XLogP2.57
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-but-2-enedioic acid;1-(8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
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(Z)-3-(2,5-difluorophenyl)-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
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CID 167921537
but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole
CID 70358269
(Z)-but-2-enedioic acid;(3S,4R)-3-(2-fluorophenyl)-4-(3-fluorophenyl)-1-methylpiperidin-4-ol
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CID 121411512
N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-thiophen-2-ylpyrrol-2-yl)-2-oxoacetamide
CID 167142462
2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone
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3-(2,4-difluorophenyl)thiophene-2-carboxylic acid
CID 63797013
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CID 13096888
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Frequently Asked Questions

What is the IUPAC name of (Z)-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 (Z)-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 20843175) is (Z)-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 (Z)-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 (Z)-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.
What is the InChIKey of (Z)-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 QZVFLCZACBFSKJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H18FN3S.C4H4O4/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;5-3(6)1-2-4(7)8/h2-5,8-9,13H,6-7,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-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?
(Z)-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 431.49 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-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 20843175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).