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

C24H32ClFN4O2 — CID 162390703

IUPAC(1R,2S,3S,5S)-1-tert-butyl-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@](C(C)(C)C)(N3)[C@H]2F)cn1
InChIInChI=1S/C24H32ClFN4O2/c1-23(2,3)24-9-8-16(29-24)11-19(22(24)26)30(4)21-13-27-18(12-28-21)17-7-6-15(25)10-20(17)32-14-31-5/h6-7,10,12-13,16,19,22,29H,8-9,11,14H2,1-5H3/t16-,19-,22-,24-/m0/s1
InChIKeyVRKBQVXVTNJAPF-PAWFTSLBSA-N
MW463.00 g/mol
LogP4.86
Rot. Bonds6

About (1R,2S,3S,5S)-1-tert-butyl-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)-1-tert-butyl-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 162390703) has the molecular formula C24H32ClFN4O2 and a molecular weight of 463.00 g/mol. Its IUPAC name is (1R,2S,3S,5S)-1-tert-butyl-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)-1-tert-butyl-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID162390703
Molecular FormulaC24H32ClFN4O2
Molecular Weight463.00 g/mol
Exact Mass462.22
IUPAC Name(1R,2S,3S,5S)-1-tert-butyl-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@](C(C)(C)C)(N3)[C@H]2F)cn1
InChIInChI=1S/C24H32ClFN4O2/c1-23(2,3)24-9-8-16(29-24)11-19(22(24)26)30(4)21-13-27-18(12-28-21)17-7-6-15(25)10-20(17)32-14-31-5/h6-7,10,12-13,16,19,22,29H,8-9,11,14H2,1-5H3/t16-,19-,22-,24-/m0/s1
InChIKeyVRKBQVXVTNJAPF-PAWFTSLBSA-N
XLogP4.86
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-1-tert-butyl-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)-1-tert-butyl-N-[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-2-fluoro-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 162390703) is (1R,2S,3S,5S)-1-tert-butyl-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)-1-tert-butyl-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)-1-tert-butyl-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@](C(C)(C)C)(N3)[C@H]2F)cn1.
What is the InChIKey of (1R,2S,3S,5S)-1-tert-butyl-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 VRKBQVXVTNJAPF-PAWFTSLBSA-N. The full InChI is InChI=1S/C24H32ClFN4O2/c1-23(2,3)24-9-8-16(29-24)11-19(22(24)26)30(4)21-13-27-18(12-28-21)17-7-6-15(25)10-20(17)32-14-31-5/h6-7,10,12-13,16,19,22,29H,8-9,11,14H2,1-5H3/t16-,19-,22-,24-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-1-tert-butyl-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)-1-tert-butyl-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 463.00 g/mol, XLogP of 4.86, 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)-1-tert-butyl-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 162390703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).