[8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate

C25H16Cl2N2O3 — CID 13280959

IUPAC[8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate
SMILESO=C1NC(OC(=O)c2ccccc2)C2=C1c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C25H16Cl2N2O3/c26-15-10-11-16-18(12-15)22(17-8-4-5-9-20(17)27)28-13-19-21(16)23(30)29-24(19)32-25(31)14-6-2-1-3-7-14/h1-12,24H,13H2,(H,29,30)
InChIKeyAPOQPVQGMQJWOJ-UHFFFAOYSA-N
MW463.32 g/mol
LogP4.91
Rot. Bonds3

About [8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate

[8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate (PubChem CID 13280959) has the molecular formula C25H16Cl2N2O3 and a molecular weight of 463.32 g/mol. Its IUPAC name is [8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate.

Molecular Properties

Compound Name[8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate
PubChem CID13280959
Molecular FormulaC25H16Cl2N2O3
Molecular Weight463.32 g/mol
Exact Mass462.05
IUPAC Name[8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate
SMILESO=C1NC(OC(=O)c2ccccc2)C2=C1c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C25H16Cl2N2O3/c26-15-10-11-16-18(12-15)22(17-8-4-5-9-20(17)27)28-13-19-21(16)23(30)29-24(19)32-25(31)14-6-2-1-3-7-14/h1-12,24H,13H2,(H,29,30)
InChIKeyAPOQPVQGMQJWOJ-UHFFFAOYSA-N
XLogP4.91
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate?
The IUPAC name of [8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate (CID 13280959) is [8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate.
What is the SMILES notation for [8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate?
The canonical SMILES for [8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate is O=C1NC(OC(=O)c2ccccc2)C2=C1c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of [8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate?
The InChIKey is APOQPVQGMQJWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N2O3/c26-15-10-11-16-18(12-15)22(17-8-4-5-9-20(17)27)28-13-19-21(16)23(30)29-24(19)32-25(31)14-6-2-1-3-7-14/h1-12,24H,13H2,(H,29,30).
What are the key properties of [8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate?
[8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate has a molecular weight of 463.32 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate is sourced from PubChem (CID 13280959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).