[3-[3-(2,4-Dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate

C22H18Cl2N2O4 — CID 88366493

IUPAC[3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate
SMILESCC1=C(C(=O)N=C2C=CC=CC2=C1OC(=O)C)NC(=O)CCC3=C(C=C(C=C3)Cl)Cl
InChIInChI=1S/C22H18Cl2N2O4/c1-12-20(26-19(28)10-8-14-7-9-15(23)11-17(14)24)22(29)25-18-6-4-3-5-16(18)21(12)30-13(2)27/h3-7,9,11H,8,10H2,1-2H3,(H,25,26,28,29)
InChIKeyIJOGVVWZYXTRPB-UHFFFAOYSA-N
MW445.30 g/mol
LogP3.60
Rot. Bonds6

About [3-[3-(2,4-Dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate

[3-[3-(2,4-Dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate (PubChem CID 88366493) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is [3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate.

Molecular Properties

Compound Name[3-[3-(2,4-Dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate
PubChem CID88366493
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Name[3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate
SMILESCC1=C(C(=O)N=C2C=CC=CC2=C1OC(=O)C)NC(=O)CCC3=C(C=C(C=C3)Cl)Cl
InChIInChI=1S/C22H18Cl2N2O4/c1-12-20(26-19(28)10-8-14-7-9-15(23)11-17(14)24)22(29)25-18-6-4-3-5-16(18)21(12)30-13(2)27/h3-7,9,11H,8,10H2,1-2H3,(H,25,26,28,29)
InChIKeyIJOGVVWZYXTRPB-UHFFFAOYSA-N
XLogP3.60
TPSA84.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity914

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[3-(2,4-Dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] benzoate
CID 54247537
[3-[3-(2,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-6H-1-benzazepin-5-yl] acetate
CID 88379660
4-(2,4-dichlorophenyl)-2-imino-7-methyl-5-oxo-6H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 137270631
ethyl 4-(2,4-dichlorophenyl)-2-imino-7-methyl-5-oxo-6H-pyrano[3,2-c]pyridine-3-carboxylate
CID 167997321
methyl 4-(2,4-dichlorophenyl)-2-imino-7-methyl-5-oxo-6H-pyrano[3,2-c]pyridine-3-carboxylate
CID 167997590

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,4-Dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate?
The IUPAC name of [3-[3-(2,4-Dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate (CID 88366493) is [3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate.
What is the SMILES notation for [3-[3-(2,4-Dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate?
The canonical SMILES for [3-[3-(2,4-Dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate is CC1=C(C(=O)N=C2C=CC=CC2=C1OC(=O)C)NC(=O)CCC3=C(C=C(C=C3)Cl)Cl.
What is the InChIKey of [3-[3-(2,4-Dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate?
The InChIKey is IJOGVVWZYXTRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-12-20(26-19(28)10-8-14-7-9-15(23)11-17(14)24)22(29)25-18-6-4-3-5-16(18)21(12)30-13(2)27/h3-7,9,11H,8,10H2,1-2H3,(H,25,26,28,29).
What are the key properties of [3-[3-(2,4-Dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate?
[3-[3-(2,4-Dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate has a molecular weight of 445.30 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,4-Dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] acetate is sourced from PubChem (CID 88366493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).