N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide

C26H24ClN3O2 — CID 155677442

IUPACN-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide
SMILESCC(C)(C)NC(=O)C1C(c2ccc(Cl)cc2)=Nc2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C26H24ClN3O2/c1-26(2,3)29-24(31)23-22(17-13-15-18(27)16-14-17)28-21-12-8-7-11-20(21)25(32)30(23)19-9-5-4-6-10-19/h4-16,23H,1-3H3,(H,29,31)
InChIKeyYROHATQOHCLDFH-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.40
Rot. Bonds3

About N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide

N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide (PubChem CID 155677442) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide
PubChem CID155677442
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC NameN-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide
SMILESCC(C)(C)NC(=O)C1C(c2ccc(Cl)cc2)=Nc2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C26H24ClN3O2/c1-26(2,3)29-24(31)23-22(17-13-15-18(27)16-14-17)28-21-12-8-7-11-20(21)25(32)30(23)19-9-5-4-6-10-19/h4-16,23H,1-3H3,(H,29,31)
InChIKeyYROHATQOHCLDFH-UHFFFAOYSA-N
XLogP5.40
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide?
The IUPAC name of N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide (CID 155677442) is N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide is CC(C)(C)NC(=O)C1C(c2ccc(Cl)cc2)=Nc2ccccc2C(=O)N1c1ccccc1.
What is the InChIKey of N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide?
The InChIKey is YROHATQOHCLDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-26(2,3)29-24(31)23-22(17-13-15-18(27)16-14-17)28-21-12-8-7-11-20(21)25(32)30(23)19-9-5-4-6-10-19/h4-16,23H,1-3H3,(H,29,31).
What are the key properties of N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide?
N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 155677442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).