3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile

C22H18FN3O2 — CID 72777048

IUPAC3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile
SMILESCOc1cc2c(cc1OC)C1(c3ccccc3)C(C#N)C(C#N)=C(F)N1CC2
InChIInChI=1S/C22H18FN3O2/c1-27-19-10-14-8-9-26-21(23)16(12-24)18(13-25)22(26,15-6-4-3-5-7-15)17(14)11-20(19)28-2/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyJXGGNXQZMRFBGV-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.66
Rot. Bonds3

About 3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile

3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile (PubChem CID 72777048) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile
PubChem CID72777048
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile
SMILESCOc1cc2c(cc1OC)C1(c3ccccc3)C(C#N)C(C#N)=C(F)N1CC2
InChIInChI=1S/C22H18FN3O2/c1-27-19-10-14-8-9-26-21(23)16(12-24)18(13-25)22(26,15-6-4-3-5-7-15)17(14)11-20(19)28-2/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyJXGGNXQZMRFBGV-UHFFFAOYSA-N
XLogP3.66
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4,5,16,17-tetramethoxy-12,24-diphenyl-10,12,22,24-tetrazahexacyclo[11.11.0.01,10.02,7.013,22.014,19]tetracosa-2,4,6,14,16,18-hexaene-11,23-dione
CID 101079633
(1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile
CID 46915009
4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile
CID 102032102
(1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 7327784
2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde
CID 102421500
8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
(1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 736117
(1S,2R,10bR)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-8,9-dimethoxy-10b-(2-phenylethynyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 102070761
(3S,11bS)-11b-benzyl-9,10-dimethoxy-2-methyl-3-propan-2-yl-6,7-dihydro-3H-pyrazino[2,1-a]isoquinoline-1,4-dione
CID 101134435
7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
CID 10041984
(1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one
CID 10670080
(2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid
CID 58904502

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile?
The IUPAC name of 3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile (CID 72777048) is 3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile.
What is the SMILES notation for 3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile?
The canonical SMILES for 3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile is COc1cc2c(cc1OC)C1(c3ccccc3)C(C#N)C(C#N)=C(F)N1CC2.
What is the InChIKey of 3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile?
The InChIKey is JXGGNXQZMRFBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-27-19-10-14-8-9-26-21(23)16(12-24)18(13-25)22(26,15-6-4-3-5-7-15)17(14)11-20(19)28-2/h3-7,10-11,18H,8-9H2,1-2H3.
What are the key properties of 3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile?
3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile has a molecular weight of 375.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile is sourced from PubChem (CID 72777048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).