(Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine

C22H17ClFN3O4 — CID 5384200

IUPAC(Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H13ClFN3.C4H4O4/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXYGVIBXOJOOCFR-BTJKTKAUSA-N
MW441.85 g/mol
LogP4.04
Rot. Bonds3

About (Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine

(Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 5384200) has the molecular formula C22H17ClFN3O4 and a molecular weight of 441.85 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID5384200
Molecular FormulaC22H17ClFN3O4
Molecular Weight441.85 g/mol
Exact Mass441.09
IUPAC Name(Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H13ClFN3.C4H4O4/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXYGVIBXOJOOCFR-BTJKTKAUSA-N
XLogP4.04
TPSA104.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of (Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 5384200) is (Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for (Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for (Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine is Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is XYGVIBXOJOOCFR-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H13ClFN3.C4H4O4/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
(Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 441.85 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 5384200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).