8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile

C21H15FN2O — CID 178031451

IUPAC8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile
SMILESCOc1ccc(-c2cn3c(C)cc(C#N)c3c3ccc(F)cc23)cc1
InChIInChI=1S/C21H15FN2O/c1-13-9-15(11-23)21-18-8-5-16(22)10-19(18)20(12-24(13)21)14-3-6-17(25-2)7-4-14/h3-10,12H,1-2H3
InChIKeyKWZLDFBZYFTMLX-UHFFFAOYSA-N
MW330.36 g/mol
LogP5.09
Rot. Bonds2

About 8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile

8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile (PubChem CID 178031451) has the molecular formula C21H15FN2O and a molecular weight of 330.36 g/mol. Its IUPAC name is 8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile
PubChem CID178031451
Molecular FormulaC21H15FN2O
Molecular Weight330.36 g/mol
Exact Mass330.12
IUPAC Name8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile
SMILESCOc1ccc(-c2cn3c(C)cc(C#N)c3c3ccc(F)cc23)cc1
InChIInChI=1S/C21H15FN2O/c1-13-9-15(11-23)21-18-8-5-16(22)10-19(18)20(12-24(13)21)14-3-6-17(25-2)7-4-14/h3-10,12H,1-2H3
InChIKeyKWZLDFBZYFTMLX-UHFFFAOYSA-N
XLogP5.09
TPSA37.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.36
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile
CID 178031478
9-fluoro-3-methyl-6-phenylpyrrolo[2,1-a]isoquinoline-1-carbonitrile
CID 178031446
4-fluoro-2-(4-methoxyphenyl)benzonitrile
CID 67042916
4-(2-fluoro-4-methoxyphenyl)-2-methylbenzonitrile
CID 172648631
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221
1,4,6-trifluoro-9-(4-methoxyphenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene
CID 87428478
1,3-difluoro-5-(4-methoxyphenyl)benzene
CID 11499528
4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 4904403
5-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 4911374
10-(2,4-difluorophenyl)-2,3,6-trifluoro-9-(4-methoxyphenyl)anthracene
CID 88877602
1,4,6-trifluoro-9-(4-methoxyphenyl)-10-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
CID 87428650
2-(ethylamino)-5-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 63271011

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The IUPAC name of 8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile (CID 178031451) is 8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile.
What is the SMILES notation for 8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The canonical SMILES for 8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile is COc1ccc(-c2cn3c(C)cc(C#N)c3c3ccc(F)cc23)cc1.
What is the InChIKey of 8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The InChIKey is KWZLDFBZYFTMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O/c1-13-9-15(11-23)21-18-8-5-16(22)10-19(18)20(12-24(13)21)14-3-6-17(25-2)7-4-14/h3-10,12H,1-2H3.
What are the key properties of 8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile?
8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile has a molecular weight of 330.36 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile is sourced from PubChem (CID 178031451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).