(5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide

C24H19ClN4O3 — CID 102016650

IUPAC(5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide
SMILESO=C(/C=C1\NC(C(=O)Nc2ccccc2)C(=O)Nc2cc(Cl)ccc21)Nc1ccccc1
InChIInChI=1S/C24H19ClN4O3/c25-15-11-12-18-19(13-15)29-24(32)22(23(31)27-17-9-5-2-6-10-17)28-20(18)14-21(30)26-16-7-3-1-4-8-16/h1-14,22,28H,(H,26,30)(H,27,31)(H,29,32)/b20-14-
InChIKeyYOAUKUVBZACWOD-ZHZULCJRSA-N
MW446.89 g/mol
LogP3.87
Rot. Bonds4

About (5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide

(5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide (PubChem CID 102016650) has the molecular formula C24H19ClN4O3 and a molecular weight of 446.89 g/mol. Its IUPAC name is (5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide
PubChem CID102016650
Molecular FormulaC24H19ClN4O3
Molecular Weight446.89 g/mol
Exact Mass446.11
IUPAC Name(5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide
SMILESO=C(/C=C1\NC(C(=O)Nc2ccccc2)C(=O)Nc2cc(Cl)ccc21)Nc1ccccc1
InChIInChI=1S/C24H19ClN4O3/c25-15-11-12-18-19(13-15)29-24(32)22(23(31)27-17-9-5-2-6-10-17)28-20(18)14-21(30)26-16-7-3-1-4-8-16/h1-14,22,28H,(H,26,30)(H,27,31)(H,29,32)/b20-14-
InChIKeyYOAUKUVBZACWOD-ZHZULCJRSA-N
XLogP3.87
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide?
The IUPAC name of (5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide (CID 102016650) is (5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide.
What is the SMILES notation for (5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide?
The canonical SMILES for (5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide is O=C(/C=C1\NC(C(=O)Nc2ccccc2)C(=O)Nc2cc(Cl)ccc21)Nc1ccccc1.
What is the InChIKey of (5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide?
The InChIKey is YOAUKUVBZACWOD-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H19ClN4O3/c25-15-11-12-18-19(13-15)29-24(32)22(23(31)27-17-9-5-2-6-10-17)28-20(18)14-21(30)26-16-7-3-1-4-8-16/h1-14,22,28H,(H,26,30)(H,27,31)(H,29,32)/b20-14-.
What are the key properties of (5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide?
(5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide has a molecular weight of 446.89 g/mol, XLogP of 3.87, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 102016650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).