(1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

C20H24ClFN4O2 — CID 162373521

IUPAC(1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCOCOc1cc(Cl)ccc1-c1cnc(N(C)[C@H]2C[C@@H]3CC[C@@H](N3)[C@@H]2F)cn1
InChIInChI=1S/C20H24ClFN4O2/c1-26(17-8-13-4-6-15(25-13)20(17)22)19-10-23-16(9-24-19)14-5-3-12(21)7-18(14)28-11-27-2/h3,5,7,9-10,13,15,17,20,25H,4,6,8,11H2,1-2H3/t13-,15+,17-,20-/m0/s1
InChIKeyOQPRICSTXGUWDU-IDVHHABFSA-N
MW406.89 g/mol
LogP3.45
Rot. Bonds6

About (1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

(1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 162373521) has the molecular formula C20H24ClFN4O2 and a molecular weight of 406.89 g/mol. Its IUPAC name is (1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID162373521
Molecular FormulaC20H24ClFN4O2
Molecular Weight406.89 g/mol
Exact Mass406.16
IUPAC Name(1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCOCOc1cc(Cl)ccc1-c1cnc(N(C)[C@H]2C[C@@H]3CC[C@@H](N3)[C@@H]2F)cn1
InChIInChI=1S/C20H24ClFN4O2/c1-26(17-8-13-4-6-15(25-13)20(17)22)19-10-23-16(9-24-19)14-5-3-12(21)7-18(14)28-11-27-2/h3,5,7,9-10,13,15,17,20,25H,4,6,8,11H2,1-2H3/t13-,15+,17-,20-/m0/s1
InChIKeyOQPRICSTXGUWDU-IDVHHABFSA-N
XLogP3.45
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 162373521) is (1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is COCOc1cc(Cl)ccc1-c1cnc(N(C)[C@H]2C[C@@H]3CC[C@@H](N3)[C@@H]2F)cn1.
What is the InChIKey of (1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is OQPRICSTXGUWDU-IDVHHABFSA-N. The full InChI is InChI=1S/C20H24ClFN4O2/c1-26(17-8-13-4-6-15(25-13)20(17)22)19-10-23-16(9-24-19)14-5-3-12(21)7-18(14)28-11-27-2/h3,5,7,9-10,13,15,17,20,25H,4,6,8,11H2,1-2H3/t13-,15+,17-,20-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
(1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 406.89 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 162373521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).