4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide

C26H23ClN4O3 — CID 10140335

IUPAC4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESCN1C(=O)C(NC(=O)CCc2cccc(Cl)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21
InChIInChI=1S/C26H23ClN4O3/c1-31-21-8-3-2-7-20(21)23(17-10-12-18(13-11-17)24(28)33)30-25(26(31)34)29-22(32)14-9-16-5-4-6-19(27)15-16/h2-8,10-13,15,25H,9,14H2,1H3,(H2,28,33)(H,29,32)
InChIKeyWQYOCDUTESWYIC-UHFFFAOYSA-N
MW474.95 g/mol
LogP3.33
Rot. Bonds6

About 4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide

4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (PubChem CID 10140335) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is 4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.

Molecular Properties

Compound Name4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
PubChem CID10140335
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC Name4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESCN1C(=O)C(NC(=O)CCc2cccc(Cl)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21
InChIInChI=1S/C26H23ClN4O3/c1-31-21-8-3-2-7-20(21)23(17-10-12-18(13-11-17)24(28)33)30-25(26(31)34)29-22(32)14-9-16-5-4-6-19(27)15-16/h2-8,10-13,15,25H,9,14H2,1H3,(H2,28,33)(H,29,32)
InChIKeyWQYOCDUTESWYIC-UHFFFAOYSA-N
XLogP3.33
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The IUPAC name of 4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (CID 10140335) is 4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.
What is the SMILES notation for 4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The canonical SMILES for 4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is CN1C(=O)C(NC(=O)CCc2cccc(Cl)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21.
What is the InChIKey of 4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The InChIKey is WQYOCDUTESWYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-31-21-8-3-2-7-20(21)23(17-10-12-18(13-11-17)24(28)33)30-25(26(31)34)29-22(32)14-9-16-5-4-6-19(27)15-16/h2-8,10-13,15,25H,9,14H2,1H3,(H2,28,33)(H,29,32).
What are the key properties of 4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide has a molecular weight of 474.95 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is sourced from PubChem (CID 10140335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).