(4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile

C19H18F2N2O2 — CID 135188017

IUPAC(4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)C(=O)N(CC(F)F)CC[C@@H]12
InChIInChI=1S/C19H18F2N2O2/c1-12-15-7-8-23(11-16(20)21)18(25)19(15,9-13(10-22)17(12)24)14-5-3-2-4-6-14/h2-6,9,12,15-16H,7-8,11H2,1H3/t12-,15-,19+/m0/s1
InChIKeyHANQRNLPCFPOKY-VRHCTWJESA-N
MW344.36 g/mol
LogP2.71
Rot. Bonds3

About (4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile

(4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 135188017) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is (4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
PubChem CID135188017
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name(4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)C(=O)N(CC(F)F)CC[C@@H]12
InChIInChI=1S/C19H18F2N2O2/c1-12-15-7-8-23(11-16(20)21)18(25)19(15,9-13(10-22)17(12)24)14-5-3-2-4-6-14/h2-6,9,12,15-16H,7-8,11H2,1H3/t12-,15-,19+/m0/s1
InChIKeyHANQRNLPCFPOKY-VRHCTWJESA-N
XLogP2.71
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile
CID 118291012
(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248434
(4aR,8aR)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248433
6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118257615
(5aR,6R,9aR)-2-(2-hydroxyacetyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118257413
(4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
CID 153279186
2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291588
2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile
CID 142397846
2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
CID 142397917
(4aR,5R,8aR)-2-(cyclopropylmethyl)-5-methyl-1,6-dioxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
CID 166820791
(1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile
CID 163517478
(4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248552

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile (CID 135188017) is (4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)C(=O)N(CC(F)F)CC[C@@H]12.
What is the InChIKey of (4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is HANQRNLPCFPOKY-VRHCTWJESA-N. The full InChI is InChI=1S/C19H18F2N2O2/c1-12-15-7-8-23(11-16(20)21)18(25)19(15,9-13(10-22)17(12)24)14-5-3-2-4-6-14/h2-6,9,12,15-16H,7-8,11H2,1H3/t12-,15-,19+/m0/s1.
What are the key properties of (4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile?
(4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 344.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 135188017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).