(7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C17H16N2O — CID 99804668

IUPAC(7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESC[C@@H]1CCc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)C1
InChIInChI=1S/C17H16N2O/c1-11-7-8-13-14(9-11)16(12-5-3-2-4-6-12)19-17(20)15(13)10-18/h2-6,11H,7-9H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeySTMFMZHIVOAQHR-LLVKDONJSA-N
MW264.33 g/mol
LogP3.04
Rot. Bonds1

About (7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

(7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 99804668) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is (7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name(7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID99804668
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name(7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESC[C@@H]1CCc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)C1
InChIInChI=1S/C17H16N2O/c1-11-7-8-13-14(9-11)16(12-5-3-2-4-6-12)19-17(20)15(13)10-18/h2-6,11H,7-9H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeySTMFMZHIVOAQHR-LLVKDONJSA-N
XLogP3.04
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile with MolForge

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Related Compounds

(7R)-7-methyl-1-phenyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 99805297
1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 15026822
(6R)-6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile
CID 51802119
4-(4-fluorophenyl)-6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 118589308
1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 71501817
(6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 97183661
(9R)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 99805305
(9S)-9-methyl-11-phenyl-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 99805306
2-(4-methylphenyl)-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 12550717
methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate
CID 71499554
2-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile
CID 97183640
1-methyl-3-oxo-7-phenyl-2,5,6,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
CID 14672625

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of (7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 99804668) is (7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for (7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for (7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is C[C@@H]1CCc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)C1.
What is the InChIKey of (7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is STMFMZHIVOAQHR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N2O/c1-11-7-8-13-14(9-11)16(12-5-3-2-4-6-12)19-17(20)15(13)10-18/h2-6,11H,7-9H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of (7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
(7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 99804668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).