3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine

C22H31FN4 — CID 143967565

IUPAC3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine
SMILESCCCCC(CCN)Nc1cc(C2=CC=C(CF)NC2)cc2c1=CNCC=2
InChIInChI=1S/C22H31FN4/c1-2-3-4-19(7-9-24)27-22-12-18(11-16-8-10-25-15-21(16)22)17-5-6-20(13-23)26-14-17/h5-6,8,11-12,15,19,25-27H,2-4,7,9-10,13-14,24H2,1H3
InChIKeyPQDAZLIFRBOBHT-UHFFFAOYSA-N
MW370.52 g/mol
LogP1.97
Rot. Bonds9

About 3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine

3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine (PubChem CID 143967565) has the molecular formula C22H31FN4 and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine.

Molecular Properties

Compound Name3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine
PubChem CID143967565
Molecular FormulaC22H31FN4
Molecular Weight370.52 g/mol
Exact Mass370.25
IUPAC Name3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine
SMILESCCCCC(CCN)Nc1cc(C2=CC=C(CF)NC2)cc2c1=CNCC=2
InChIInChI=1S/C22H31FN4/c1-2-3-4-19(7-9-24)27-22-12-18(11-16-8-10-25-15-21(16)22)17-5-6-20(13-23)26-14-17/h5-6,8,11-12,15,19,25-27H,2-4,7,9-10,13-14,24H2,1H3
InChIKeyPQDAZLIFRBOBHT-UHFFFAOYSA-N
XLogP1.97
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine?
The IUPAC name of 3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine (CID 143967565) is 3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine.
What is the SMILES notation for 3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine?
The canonical SMILES for 3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine is CCCCC(CCN)Nc1cc(C2=CC=C(CF)NC2)cc2c1=CNCC=2.
What is the InChIKey of 3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine?
The InChIKey is PQDAZLIFRBOBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4/c1-2-3-4-19(7-9-24)27-22-12-18(11-16-8-10-25-15-21(16)22)17-5-6-20(13-23)26-14-17/h5-6,8,11-12,15,19,25-27H,2-4,7,9-10,13-14,24H2,1H3.
What are the key properties of 3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine?
3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine has a molecular weight of 370.52 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[6-[6-(fluoromethyl)-1,2-dihydropyridin-3-yl]-2,3-dihydroisoquinolin-8-yl]heptane-1,3-diamine is sourced from PubChem (CID 143967565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).