(9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione

C17H18F3NO2 — CID 139253583

IUPAC(9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
SMILESO=C1CCCC(=O)[C@]2(Cc3ccccc3C(F)(F)F)CCCN12
InChIInChI=1S/C17H18F3NO2/c18-17(19,20)13-6-2-1-5-12(13)11-16-9-4-10-21(16)15(23)8-3-7-14(16)22/h1-2,5-6H,3-4,7-11H2/t16-/m1/s1
InChIKeyGTZFQHLEXHMOCV-MRXNPFEDSA-N
MW325.33 g/mol
LogP3.36
Rot. Bonds2

About (9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione

(9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione (PubChem CID 139253583) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is (9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione.

Molecular Properties

Compound Name(9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
PubChem CID139253583
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name(9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
SMILESO=C1CCCC(=O)[C@]2(Cc3ccccc3C(F)(F)F)CCCN12
InChIInChI=1S/C17H18F3NO2/c18-17(19,20)13-6-2-1-5-12(13)11-16-9-4-10-21(16)15(23)8-3-7-14(16)22/h1-2,5-6H,3-4,7-11H2/t16-/m1/s1
InChIKeyGTZFQHLEXHMOCV-MRXNPFEDSA-N
XLogP3.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The IUPAC name of (9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione (CID 139253583) is (9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione.
What is the SMILES notation for (9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The canonical SMILES for (9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione is O=C1CCCC(=O)[C@]2(Cc3ccccc3C(F)(F)F)CCCN12.
What is the InChIKey of (9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The InChIKey is GTZFQHLEXHMOCV-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18F3NO2/c18-17(19,20)13-6-2-1-5-12(13)11-16-9-4-10-21(16)15(23)8-3-7-14(16)22/h1-2,5-6H,3-4,7-11H2/t16-/m1/s1.
What are the key properties of (9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
(9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione has a molecular weight of 325.33 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-9a-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione is sourced from PubChem (CID 139253583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).