(3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione

C21H20F3N3O2 — CID 67356548

IUPAC(3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione
SMILESCCCCN/C=C1/C(=O)Nc2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O
InChIInChI=1S/C21H20F3N3O2/c1-2-3-11-25-13-16-19(28)26-17-10-9-14(21(22,23)24)12-18(17)27(20(16)29)15-7-5-4-6-8-15/h4-10,12-13,25H,2-3,11H2,1H3,(H,26,28)/b16-13-
InChIKeyHOYKAFCESQHRGL-SSZFMOIBSA-N
MW403.40 g/mol
LogP4.60
Rot. Bonds5

About (3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione

(3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione (PubChem CID 67356548) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is (3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione
PubChem CID67356548
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name(3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione
SMILESCCCCN/C=C1/C(=O)Nc2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O
InChIInChI=1S/C21H20F3N3O2/c1-2-3-11-25-13-16-19(28)26-17-10-9-14(21(22,23)24)12-18(17)27(20(16)29)15-7-5-4-6-8-15/h4-10,12-13,25H,2-3,11H2,1H3,(H,26,28)/b16-13-
InChIKeyHOYKAFCESQHRGL-SSZFMOIBSA-N
XLogP4.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione?
The IUPAC name of (3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione (CID 67356548) is (3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for (3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for (3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione is CCCCN/C=C1/C(=O)Nc2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O.
What is the InChIKey of (3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione?
The InChIKey is HOYKAFCESQHRGL-SSZFMOIBSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-2-3-11-25-13-16-19(28)26-17-10-9-14(21(22,23)24)12-18(17)27(20(16)29)15-7-5-4-6-8-15/h4-10,12-13,25H,2-3,11H2,1H3,(H,26,28)/b16-13-.
What are the key properties of (3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione?
(3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione has a molecular weight of 403.40 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(butylaminomethylidene)-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 67356548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).