N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine

C21H30FN3 — CID 166954504

IUPACN-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine
SMILESC=C(Nc1cc2c(cn1)=CC(C)CC=2)C1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C21H30FN3/c1-15-5-6-18-12-20(23-13-19(18)11-15)24-16(2)17-7-9-25(10-8-17)14-21(3,4)22/h6,11-13,15,17,24H,2,5,7-10,14H2,1,3-4H3
InChIKeyPXYGOUMSLSJFMX-UHFFFAOYSA-N
MW343.49 g/mol
LogP3.07
Rot. Bonds5

About N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine

N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine (PubChem CID 166954504) has the molecular formula C21H30FN3 and a molecular weight of 343.49 g/mol. Its IUPAC name is N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine
PubChem CID166954504
Molecular FormulaC21H30FN3
Molecular Weight343.49 g/mol
Exact Mass343.24
IUPAC NameN-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine
SMILESC=C(Nc1cc2c(cn1)=CC(C)CC=2)C1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C21H30FN3/c1-15-5-6-18-12-20(23-13-19(18)11-15)24-16(2)17-7-9-25(10-8-17)14-21(3,4)22/h6,11-13,15,17,24H,2,5,7-10,14H2,1,3-4H3
InChIKeyPXYGOUMSLSJFMX-UHFFFAOYSA-N
XLogP3.07
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine?
The IUPAC name of N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine (CID 166954504) is N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine.
What is the SMILES notation for N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine?
The canonical SMILES for N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine is C=C(Nc1cc2c(cn1)=CC(C)CC=2)C1CCN(CC(C)(C)F)CC1.
What is the InChIKey of N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine?
The InChIKey is PXYGOUMSLSJFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3/c1-15-5-6-18-12-20(23-13-19(18)11-15)24-16(2)17-7-9-25(10-8-17)14-21(3,4)22/h6,11-13,15,17,24H,2,5,7-10,14H2,1,3-4H3.
What are the key properties of N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine?
N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine has a molecular weight of 343.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-7-methyl-6,7-dihydroisoquinolin-3-amine is sourced from PubChem (CID 166954504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).