6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine

C24H27FN4O — CID 169100197

IUPAC6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
SMILESCN1C[C@H]2CC1C[C@@H]2OCc1ccc(CNc2ccc3c(N)nccc3c2)c(F)c1
InChIInChI=1S/C24H27FN4O/c1-29-13-18-10-20(29)11-23(18)30-14-15-2-3-17(22(25)8-15)12-28-19-4-5-21-16(9-19)6-7-27-24(21)26/h2-9,18,20,23,28H,10-14H2,1H3,(H2,26,27)/t18-,20?,23+/m1/s1
InChIKeyCYDSMQBZTXOTJO-RAWUHTOPSA-N
MW406.51 g/mol
LogP4.18
Rot. Bonds6

About 6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine

6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine (PubChem CID 169100197) has the molecular formula C24H27FN4O and a molecular weight of 406.51 g/mol. Its IUPAC name is 6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
PubChem CID169100197
Molecular FormulaC24H27FN4O
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
SMILESCN1C[C@H]2CC1C[C@@H]2OCc1ccc(CNc2ccc3c(N)nccc3c2)c(F)c1
InChIInChI=1S/C24H27FN4O/c1-29-13-18-10-20(29)11-23(18)30-14-15-2-3-17(22(25)8-15)12-28-19-4-5-21-16(9-19)6-7-27-24(21)26/h2-9,18,20,23,28H,10-14H2,1H3,(H2,26,27)/t18-,20?,23+/m1/s1
InChIKeyCYDSMQBZTXOTJO-RAWUHTOPSA-N
XLogP4.18
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The IUPAC name of 6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine (CID 169100197) is 6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The canonical SMILES for 6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine is CN1C[C@H]2CC1C[C@@H]2OCc1ccc(CNc2ccc3c(N)nccc3c2)c(F)c1.
What is the InChIKey of 6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The InChIKey is CYDSMQBZTXOTJO-RAWUHTOPSA-N. The full InChI is InChI=1S/C24H27FN4O/c1-29-13-18-10-20(29)11-23(18)30-14-15-2-3-17(22(25)8-15)12-28-19-4-5-21-16(9-19)6-7-27-24(21)26/h2-9,18,20,23,28H,10-14H2,1H3,(H2,26,27)/t18-,20?,23+/m1/s1.
What are the key properties of 6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine has a molecular weight of 406.51 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 6-N-[[2-fluoro-4-[[(4R,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 169100197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).