5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one

C15H22F3NO2 — CID 163389023

IUPAC5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
SMILESCC1C2CCCC(C(O)C(F)(F)F)C2CC2CCC(=O)N21
InChIInChI=1S/C15H22F3NO2/c1-8-10-3-2-4-11(14(21)15(16,17)18)12(10)7-9-5-6-13(20)19(8)9/h8-12,14,21H,2-7H2,1H3
InChIKeyDQTPBLJXLXNWMH-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.73
Rot. Bonds1

About 5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one

5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (PubChem CID 163389023) has the molecular formula C15H22F3NO2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.

Molecular Properties

Compound Name5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
PubChem CID163389023
Molecular FormulaC15H22F3NO2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
SMILESCC1C2CCCC(C(O)C(F)(F)F)C2CC2CCC(=O)N21
InChIInChI=1S/C15H22F3NO2/c1-8-10-3-2-4-11(14(21)15(16,17)18)12(10)7-9-5-6-13(20)19(8)9/h8-12,14,21H,2-7H2,1H3
InChIKeyDQTPBLJXLXNWMH-UHFFFAOYSA-N
XLogP2.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one with MolForge

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Related Compounds

(6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one
CID 135019765
(5R,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one
CID 139037658
(5R,7aR,10S,11aS)-5-hexyl-10-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one
CID 11087659
(5S,7S,7aS,11aR)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one
CID 45276743
(5S,7S,7aS,11aS)-5-butyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one
CID 101502270
(5S,7S,7aS,11aS)-5-hexyl-7-hydroxy-1,2,5,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-one
CID 101502274
5-Hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-2-one
CID 130147737

Frequently Asked Questions

What is the IUPAC name of 5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The IUPAC name of 5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (CID 163389023) is 5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.
What is the SMILES notation for 5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The canonical SMILES for 5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is CC1C2CCCC(C(O)C(F)(F)F)C2CC2CCC(=O)N21.
What is the InChIKey of 5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The InChIKey is DQTPBLJXLXNWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO2/c1-8-10-3-2-4-11(14(21)15(16,17)18)12(10)7-9-5-6-13(20)19(8)9/h8-12,14,21H,2-7H2,1H3.
What are the key properties of 5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one has a molecular weight of 305.34 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is sourced from PubChem (CID 163389023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).