2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C19H20FN3O9 — CID 175431731

IUPAC2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H14FN3O3.C4H6O6/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13;5-1(3(7)8)2(6)4(9)10/h4-6,8H,3,7H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNIZOXRISZROBJI-UHFFFAOYSA-N
MW453.38 g/mol
LogP-0.35
Rot. Bonds5

About 2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 175431731) has the molecular formula C19H20FN3O9 and a molecular weight of 453.38 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID175431731
Molecular FormulaC19H20FN3O9
Molecular Weight453.38 g/mol
Exact Mass453.12
IUPAC Name2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H14FN3O3.C4H6O6/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13;5-1(3(7)8)2(6)4(9)10/h4-6,8H,3,7H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNIZOXRISZROBJI-UHFFFAOYSA-N
XLogP-0.35
TPSA179.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 175431731) is 2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is NIZOXRISZROBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3.C4H6O6/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13;5-1(3(7)8)2(6)4(9)10/h4-6,8H,3,7H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 453.38 g/mol, XLogP of -0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 175431731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).