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

C21H16ClFN2O2 — CID 70506085

IUPACmethyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate
SMILESCOC(=O)Cc1[nH]cc2c1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C21H16ClFN2O2/c1-27-19(26)9-18-20-12(10-24-18)11-25-21(15-4-2-3-5-17(15)23)16-8-13(22)6-7-14(16)20/h2-8,10,24H,9,11H2,1H3
InChIKeyKEESTJDPJCJDLK-UHFFFAOYSA-N
MW382.82 g/mol
LogP4.54
Rot. Bonds3

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

methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate (PubChem CID 70506085) has the molecular formula C21H16ClFN2O2 and a molecular weight of 382.82 g/mol. Its IUPAC name is methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate
PubChem CID70506085
Molecular FormulaC21H16ClFN2O2
Molecular Weight382.82 g/mol
Exact Mass382.09
IUPAC Namemethyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate
SMILESCOC(=O)Cc1[nH]cc2c1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C21H16ClFN2O2/c1-27-19(26)9-18-20-12(10-24-18)11-25-21(15-4-2-3-5-17(15)23)16-8-13(22)6-7-14(16)20/h2-8,10,24H,9,11H2,1H3
InChIKeyKEESTJDPJCJDLK-UHFFFAOYSA-N
XLogP4.54
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate?
The IUPAC name of methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate (CID 70506085) is methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate.
What is the SMILES notation for methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate?
The canonical SMILES for methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate is COC(=O)Cc1[nH]cc2c1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate?
The InChIKey is KEESTJDPJCJDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O2/c1-27-19(26)9-18-20-12(10-24-18)11-25-21(15-4-2-3-5-17(15)23)16-8-13(22)6-7-14(16)20/h2-8,10,24H,9,11H2,1H3.
What are the key properties of methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate?
methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate has a molecular weight of 382.82 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate is sourced from PubChem (CID 70506085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).