3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline

C21H23FN2 — CID 123232739

IUPAC3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline
SMILESCc1cccc2c1CC(c1ccc(CN3CCCC3)c(F)c1)=NC2
InChIInChI=1S/C21H23FN2/c1-15-5-4-6-17-13-23-21(12-19(15)17)16-7-8-18(20(22)11-16)14-24-9-2-3-10-24/h4-8,11H,2-3,9-10,12-14H2,1H3
InChIKeyAEMMPFCOJVKCCE-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.28
Rot. Bonds3

About 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline

3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline (PubChem CID 123232739) has the molecular formula C21H23FN2 and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline.

Molecular Properties

Compound Name3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline
PubChem CID123232739
Molecular FormulaC21H23FN2
Molecular Weight322.43 g/mol
Exact Mass322.18
IUPAC Name3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline
SMILESCc1cccc2c1CC(c1ccc(CN3CCCC3)c(F)c1)=NC2
InChIInChI=1S/C21H23FN2/c1-15-5-4-6-17-13-23-21(12-19(15)17)16-7-8-18(20(22)11-16)14-24-9-2-3-10-24/h4-8,11H,2-3,9-10,12-14H2,1H3
InChIKeyAEMMPFCOJVKCCE-UHFFFAOYSA-N
XLogP4.28
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-2-methyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 2732719
3-(4-Fluorophenyl)-2-methyl-5-naphthalen-2-yl-3,4-dihydropyrazole
CID 2732996
N,N-Dimethyl-1-(7-methyl-1-phenyl-3,4-dihydroisoquinolin-3-yl)methanamine
CID 3068611
1-(4-Fluorophenyl)-7-methyl-3,4-dihydroisoquinoline
CID 78061211
1-(4-Fluorophenyl)-6-methyl-3,4-dihydroisoquinoline
CID 139247515
1-(3-Fluorophenyl)-6-methyl-3,4-dihydroisoquinoline
CID 139247517
1-(3-Fluorophenyl)-7-methyl-3,4-dihydroisoquinoline
CID 139247518
1-(2-Fluorophenyl)-6-methyl-3,4-dihydroisoquinoline
CID 139247519
1-(2-Fluorophenyl)-7-methyl-3,4-dihydroisoquinoline
CID 139247520
2-Benzyl-1-(3-fluorophenyl)-3,4-dihydroisoquinolin-2-ium
CID 14721026
2-Benzyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-2-ium
CID 14721028
1-(7-Fluoronaphthalen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
CID 56999853

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline?
The IUPAC name of 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline (CID 123232739) is 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline.
What is the SMILES notation for 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline?
The canonical SMILES for 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline is Cc1cccc2c1CC(c1ccc(CN3CCCC3)c(F)c1)=NC2.
What is the InChIKey of 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline?
The InChIKey is AEMMPFCOJVKCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2/c1-15-5-4-6-17-13-23-21(12-19(15)17)16-7-8-18(20(22)11-16)14-24-9-2-3-10-24/h4-8,11H,2-3,9-10,12-14H2,1H3.
What are the key properties of 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline?
3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline has a molecular weight of 322.43 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline is sourced from PubChem (CID 123232739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).