4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline

C20H16Cl2FN3 — CID 66788518

IUPAC4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(-c3cnccn3)c(F)cc2C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H16Cl2FN3/c1-26-10-13-6-15(20-9-24-4-5-25-20)19(23)8-14(13)16(11-26)12-2-3-17(21)18(22)7-12/h2-9,16H,10-11H2,1H3
InChIKeyCYWXLIHQLCWFCT-UHFFFAOYSA-N
MW388.27 g/mol
LogP5.17
Rot. Bonds2

About 4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline

4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 66788518) has the molecular formula C20H16Cl2FN3 and a molecular weight of 388.27 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID66788518
Molecular FormulaC20H16Cl2FN3
Molecular Weight388.27 g/mol
Exact Mass387.07
IUPAC Name4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(-c3cnccn3)c(F)cc2C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H16Cl2FN3/c1-26-10-13-6-15(20-9-24-4-5-25-20)19(23)8-14(13)16(11-26)12-2-3-17(21)18(22)7-12/h2-9,16H,10-11H2,1H3
InChIKeyCYWXLIHQLCWFCT-UHFFFAOYSA-N
XLogP5.17
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.27
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline (CID 66788518) is 4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline is CN1Cc2cc(-c3cnccn3)c(F)cc2C(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is CYWXLIHQLCWFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN3/c1-26-10-13-6-15(20-9-24-4-5-25-20)19(23)8-14(13)16(11-26)12-2-3-17(21)18(22)7-12/h2-9,16H,10-11H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline?
4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 388.27 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-6-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 66788518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).