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

C27H20Cl2N2O4 — CID 54247537

IUPAC[3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] benzoate
SMILESCc1c(NC(=O)CCc2ccc(Cl)cc2Cl)c(=O)nc2ccccc2c1OC(=O)c1ccccc1
InChIInChI=1S/C27H20Cl2N2O4/c1-16-24(31-23(32)14-12-17-11-13-19(28)15-21(17)29)26(33)30-22-10-6-5-9-20(22)25(16)35-27(34)18-7-3-2-4-8-18/h2-11,13,15H,12,14H2,1H3,(H,30,31,32,33)
InChIKeyQUIIUDABOWMAOL-UHFFFAOYSA-N
MW507.37 g/mol
LogP6.00
Rot. Bonds6

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

[3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] benzoate (PubChem CID 54247537) has the molecular formula C27H20Cl2N2O4 and a molecular weight of 507.37 g/mol. Its IUPAC name is [3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] benzoate.

Molecular Properties

Compound Name[3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] benzoate
PubChem CID54247537
Molecular FormulaC27H20Cl2N2O4
Molecular Weight507.37 g/mol
Exact Mass506.08
IUPAC Name[3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] benzoate
SMILESCc1c(NC(=O)CCc2ccc(Cl)cc2Cl)c(=O)nc2ccccc2c1OC(=O)c1ccccc1
InChIInChI=1S/C27H20Cl2N2O4/c1-16-24(31-23(32)14-12-17-11-13-19(28)15-21(17)29)26(33)30-22-10-6-5-9-20(22)25(16)35-27(34)18-7-3-2-4-8-18/h2-11,13,15H,12,14H2,1H3,(H,30,31,32,33)
InChIKeyQUIIUDABOWMAOL-UHFFFAOYSA-N
XLogP6.00
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.37
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] benzoate?
The IUPAC name of [3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] benzoate (CID 54247537) is [3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] benzoate.
What is the SMILES notation for [3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] benzoate?
The canonical SMILES for [3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] benzoate is Cc1c(NC(=O)CCc2ccc(Cl)cc2Cl)c(=O)nc2ccccc2c1OC(=O)c1ccccc1.
What is the InChIKey of [3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] benzoate?
The InChIKey is QUIIUDABOWMAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O4/c1-16-24(31-23(32)14-12-17-11-13-19(28)15-21(17)29)26(33)30-22-10-6-5-9-20(22)25(16)35-27(34)18-7-3-2-4-8-18/h2-11,13,15H,12,14H2,1H3,(H,30,31,32,33).
What are the key properties of [3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] benzoate?
[3-[3-(2,4-dichlorophenyl)propanoylamino]-4-methyl-2-oxo-1-benzazepin-5-yl] benzoate has a molecular weight of 507.37 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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] benzoate is sourced from PubChem (CID 54247537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).