(2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione

C18H18F3NO2 — CID 70960541

IUPAC(2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione
SMILESCC1C2Cc3ccc(C(F)(F)F)cc3CN2C(=O)[C@]12CCC(=O)C2
InChIInChI=1S/C18H18F3NO2/c1-10-15-7-11-2-3-13(18(19,20)21)6-12(11)9-22(15)16(24)17(10)5-4-14(23)8-17/h2-3,6,10,15H,4-5,7-9H2,1H3/t10?,15?,17-/m0/s1
InChIKeyIFNVHZNBAATNJY-NEUVLDQJSA-N
MW337.34 g/mol
LogP3.35
Rot. Bonds

About (2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione

(2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione (PubChem CID 70960541) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is (2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione.

Molecular Properties

Compound Name(2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione
PubChem CID70960541
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name(2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione
SMILESCC1C2Cc3ccc(C(F)(F)F)cc3CN2C(=O)[C@]12CCC(=O)C2
InChIInChI=1S/C18H18F3NO2/c1-10-15-7-11-2-3-13(18(19,20)21)6-12(11)9-22(15)16(24)17(10)5-4-14(23)8-17/h2-3,6,10,15H,4-5,7-9H2,1H3/t10?,15?,17-/m0/s1
InChIKeyIFNVHZNBAATNJY-NEUVLDQJSA-N
XLogP3.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione?
The IUPAC name of (2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione (CID 70960541) is (2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione.
What is the SMILES notation for (2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione?
The canonical SMILES for (2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione is CC1C2Cc3ccc(C(F)(F)F)cc3CN2C(=O)[C@]12CCC(=O)C2.
What is the InChIKey of (2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione?
The InChIKey is IFNVHZNBAATNJY-NEUVLDQJSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-10-15-7-11-2-3-13(18(19,20)21)6-12(11)9-22(15)16(24)17(10)5-4-14(23)8-17/h2-3,6,10,15H,4-5,7-9H2,1H3/t10?,15?,17-/m0/s1.
What are the key properties of (2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione?
(2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione has a molecular weight of 337.34 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione is sourced from PubChem (CID 70960541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).