5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine

C23H27FN4O — CID 163390208

IUPAC5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine
SMILESCN1CCC(OCc2ccc(CNc3cccc4c(N)nccc34)c(F)c2)CC1
InChIInChI=1S/C23H27FN4O/c1-28-11-8-18(9-12-28)29-15-16-5-6-17(21(24)13-16)14-27-22-4-2-3-20-19(22)7-10-26-23(20)25/h2-7,10,13,18,27H,8-9,11-12,14-15H2,1H3,(H2,25,26)
InChIKeyFANJUXPUAIHWDE-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.18
Rot. Bonds6

About 5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine

5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine (PubChem CID 163390208) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine
PubChem CID163390208
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine
SMILESCN1CCC(OCc2ccc(CNc3cccc4c(N)nccc34)c(F)c2)CC1
InChIInChI=1S/C23H27FN4O/c1-28-11-8-18(9-12-28)29-15-16-5-6-17(21(24)13-16)14-27-22-4-2-3-20-19(22)7-10-26-23(20)25/h2-7,10,13,18,27H,8-9,11-12,14-15H2,1H3,(H2,25,26)
InChIKeyFANJUXPUAIHWDE-UHFFFAOYSA-N
XLogP4.18
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine?
The IUPAC name of 5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine (CID 163390208) is 5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine?
The canonical SMILES for 5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine is CN1CCC(OCc2ccc(CNc3cccc4c(N)nccc34)c(F)c2)CC1.
What is the InChIKey of 5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine?
The InChIKey is FANJUXPUAIHWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-28-11-8-18(9-12-28)29-15-16-5-6-17(21(24)13-16)14-27-22-4-2-3-20-19(22)7-10-26-23(20)25/h2-7,10,13,18,27H,8-9,11-12,14-15H2,1H3,(H2,25,26).
What are the key properties of 5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine?
5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine has a molecular weight of 394.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[2-fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 163390208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).