2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline

C22H24FN3 — CID 67142082

IUPAC2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESC=CCn1c(C)c(C)c2ccnc(N3CCc4cc(F)ccc4C3C)c21
InChIInChI=1S/C22H24FN3/c1-5-11-25-15(3)14(2)19-8-10-24-22(21(19)25)26-12-9-17-13-18(23)6-7-20(17)16(26)4/h5-8,10,13,16H,1,9,11-12H2,2-4H3
InChIKeyNSSJZGIYMDKOFJ-UHFFFAOYSA-N
MW349.45 g/mol
LogP5.10
Rot. Bonds3

About 2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline

2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 67142082) has the molecular formula C22H24FN3 and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID67142082
Molecular FormulaC22H24FN3
Molecular Weight349.45 g/mol
Exact Mass349.20
IUPAC Name2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESC=CCn1c(C)c(C)c2ccnc(N3CCc4cc(F)ccc4C3C)c21
InChIInChI=1S/C22H24FN3/c1-5-11-25-15(3)14(2)19-8-10-24-22(21(19)25)26-12-9-17-13-18(23)6-7-20(17)16(26)4/h5-8,10,13,16H,1,9,11-12H2,2-4H3
InChIKeyNSSJZGIYMDKOFJ-UHFFFAOYSA-N
XLogP5.10
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline (CID 67142082) is 2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline is C=CCn1c(C)c(C)c2ccnc(N3CCc4cc(F)ccc4C3C)c21.
What is the InChIKey of 2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is NSSJZGIYMDKOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3/c1-5-11-25-15(3)14(2)19-8-10-24-22(21(19)25)26-12-9-17-13-18(23)6-7-20(17)16(26)4/h5-8,10,13,16H,1,9,11-12H2,2-4H3.
What are the key properties of 2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline?
2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 349.45 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 67142082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).