(4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

C15H18F2N2O2 — CID 162473948

IUPAC(4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(C(=O)C(F)F)CC[C@H]12
InChIInChI=1S/C15H18F2N2O2/c1-14(2)10-4-5-19(13(21)12(16)17)8-15(10,3)6-9(7-18)11(14)20/h6,10,12H,4-5,8H2,1-3H3/t10-,15+/m1/s1
InChIKeyHKYMNHKYXJLADM-BMIGLBTASA-N
MW296.32 g/mol
LogP2.17
Rot. Bonds1

About (4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

(4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 162473948) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is (4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
PubChem CID162473948
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(C(=O)C(F)F)CC[C@H]12
InChIInChI=1S/C15H18F2N2O2/c1-14(2)10-4-5-19(13(21)12(16)17)8-15(10,3)6-9(7-18)11(14)20/h6,10,12H,4-5,8H2,1-3H3/t10-,15+/m1/s1
InChIKeyHKYMNHKYXJLADM-BMIGLBTASA-N
XLogP2.17
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (CID 162473948) is (4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(C(=O)C(F)F)CC[C@H]12.
What is the InChIKey of (4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is HKYMNHKYXJLADM-BMIGLBTASA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-14(2)10-4-5-19(13(21)12(16)17)8-15(10,3)6-9(7-18)11(14)20/h6,10,12H,4-5,8H2,1-3H3/t10-,15+/m1/s1.
What are the key properties of (4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
(4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 296.32 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 162473948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).