(4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

C19H29FN2O — CID 142398059

IUPAC(4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCCC(CC)[C@@]12C=C(C#N)C(=O)C(C)(C)[C@H]1CCN(CCF)C2
InChIInChI=1S/C19H29FN2O/c1-5-15(6-2)19-11-14(12-21)17(23)18(3,4)16(19)7-9-22(13-19)10-8-20/h11,15-16H,5-10,13H2,1-4H3/t16-,19+/m1/s1
InChIKeyDIYKQZQVFMNPEW-APWZRJJASA-N
MW320.45 g/mol
LogP3.76
Rot. Bonds5

About (4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

(4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 142398059) has the molecular formula C19H29FN2O and a molecular weight of 320.45 g/mol. Its IUPAC name is (4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
PubChem CID142398059
Molecular FormulaC19H29FN2O
Molecular Weight320.45 g/mol
Exact Mass320.23
IUPAC Name(4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCCC(CC)[C@@]12C=C(C#N)C(=O)C(C)(C)[C@H]1CCN(CCF)C2
InChIInChI=1S/C19H29FN2O/c1-5-15(6-2)19-11-14(12-21)17(23)18(3,4)16(19)7-9-22(13-19)10-8-20/h11,15-16H,5-10,13H2,1-4H3/t16-,19+/m1/s1
InChIKeyDIYKQZQVFMNPEW-APWZRJJASA-N
XLogP3.76
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile with MolForge

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Related Compounds

(7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 70672425
(4aS,7S,8aR,10aR)-8a-(fluoromethyl)-1,1,4a-trimethyl-2,6-dioxo-7-(piperidin-1-ylmethyl)-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 70907228
(4aS,5E,8S,10R,12aR)-5-ethyl-10-(fluoromethyl)-1,1,4a-trimethyl-2,7-dioxo-8-(piperidin-1-ylmethyl)-8,9,10,11,12,12a-hexahydrobenzo[10]annulene-3-carbonitrile
CID 71215572
(4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187197
(4aS,8aR)-2-(2-fluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187208
(5aS,9aR)-2-(2,2-difluoroethyl)-6,6,9a-trimethyl-7-oxo-3,4,5,5a-tetrahydro-1H-2-benzazepine-8-carbonitrile
CID 135187356
(4aS,8aR)-2-[(2S)-2-fluoropropanoyl]-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187387
(4aS,8aR)-2-(2-fluoropropanoyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187388
(4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187424
(4aS,8aR)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187593
(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187610
(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187795

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (CID 142398059) is (4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is CCC(CC)[C@@]12C=C(C#N)C(=O)C(C)(C)[C@H]1CCN(CCF)C2.
What is the InChIKey of (4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is DIYKQZQVFMNPEW-APWZRJJASA-N. The full InChI is InChI=1S/C19H29FN2O/c1-5-15(6-2)19-11-14(12-21)17(23)18(3,4)16(19)7-9-22(13-19)10-8-20/h11,15-16H,5-10,13H2,1-4H3/t16-,19+/m1/s1.
What are the key properties of (4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
(4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 320.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-(2-fluoroethyl)-5,5-dimethyl-6-oxo-8a-pentan-3-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 142398059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).