(4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile

C16H22F2N2O — CID 147906104

IUPAC(4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(CC(F)F)CC[C@]12C
InChIInChI=1S/C16H22F2N2O/c1-14(2)13(21)11(8-19)7-15(3)10-20(9-12(17)18)6-5-16(14,15)4/h7,12H,5-6,9-10H2,1-4H3/t15-,16+/m0/s1
InChIKeyIFFHNWVGSGJPMA-JKSUJKDBSA-N
MW296.36 g/mol
LogP3.03
Rot. Bonds2

About (4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile

(4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile (PubChem CID 147906104) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is (4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile
PubChem CID147906104
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name(4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(CC(F)F)CC[C@]12C
InChIInChI=1S/C16H22F2N2O/c1-14(2)13(21)11(8-19)7-15(3)10-20(9-12(17)18)6-5-16(14,15)4/h7,12H,5-6,9-10H2,1-4H3/t15-,16+/m0/s1
InChIKeyIFFHNWVGSGJPMA-JKSUJKDBSA-N
XLogP3.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.03
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-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of (4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile (CID 147906104) is (4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(CC(F)F)CC[C@]12C.
What is the InChIKey of (4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is IFFHNWVGSGJPMA-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-14(2)13(21)11(8-19)7-15(3)10-20(9-12(17)18)6-5-16(14,15)4/h7,12H,5-6,9-10H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
(4aS,8aR)-2-(2,2-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 296.36 g/mol, XLogP of 3.03, 2 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-difluoroethyl)-4a,5,5,8a-tetramethyl-6-oxo-3,4-dihydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 147906104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).