2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone

C21H13Cl4FN2O — CID 150317135

IUPAC2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone
SMILESCC1=NC(C(=O)C(Cl)(Cl)Cl)C2=C1c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C21H13Cl4FN2O/c1-10-17-12-7-6-11(22)8-14(12)18(13-4-2-3-5-16(13)26)27-9-15(17)19(28-10)20(29)21(23,24)25/h2-8,19H,9H2,1H3
InChIKeyGMVORXBFQHDFGV-UHFFFAOYSA-N
MW470.16 g/mol
LogP5.87
Rot. Bonds2

About 2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone

2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone (PubChem CID 150317135) has the molecular formula C21H13Cl4FN2O and a molecular weight of 470.16 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone
PubChem CID150317135
Molecular FormulaC21H13Cl4FN2O
Molecular Weight470.16 g/mol
Exact Mass467.98
IUPAC Name2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone
SMILESCC1=NC(C(=O)C(Cl)(Cl)Cl)C2=C1c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C21H13Cl4FN2O/c1-10-17-12-7-6-11(22)8-14(12)18(13-4-2-3-5-16(13)26)27-9-15(17)19(28-10)20(29)21(23,24)25/h2-8,19H,9H2,1H3
InChIKeyGMVORXBFQHDFGV-UHFFFAOYSA-N
XLogP5.87
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.16
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone (CID 150317135) is 2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone is CC1=NC(C(=O)C(Cl)(Cl)Cl)C2=C1c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone?
The InChIKey is GMVORXBFQHDFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl4FN2O/c1-10-17-12-7-6-11(22)8-14(12)18(13-4-2-3-5-16(13)26)27-9-15(17)19(28-10)20(29)21(23,24)25/h2-8,19H,9H2,1H3.
What are the key properties of 2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone?
2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone has a molecular weight of 470.16 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone is sourced from PubChem (CID 150317135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).