(8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine

C23H24F3N7O2 — CID 156696761

IUPAC(8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine
SMILESCOc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCO[C@H]3c2ccc(F)c(F)c2F)cnn1
InChIInChI=1S/C23H24F3N7O2/c1-34-17-8-14(9-27-30-17)32-10-12-2-3-13(11-32)20(12)28-23-29-22-21(35-7-6-33(22)31-23)15-4-5-16(24)19(26)18(15)25/h4-5,8-9,12-13,20-21H,2-3,6-7,10-11H2,1H3,(H,28,31)/t12-,13+,20?,21-/m0/s1
InChIKeyDZUYPIUHOTVGEZ-DTJYMBIKSA-N
MW487.49 g/mol
LogP2.94
Rot. Bonds5

About (8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine

(8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine (PubChem CID 156696761) has the molecular formula C23H24F3N7O2 and a molecular weight of 487.49 g/mol. Its IUPAC name is (8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine.

Molecular Properties

Compound Name(8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine
PubChem CID156696761
Molecular FormulaC23H24F3N7O2
Molecular Weight487.49 g/mol
Exact Mass487.19
IUPAC Name(8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine
SMILESCOc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCO[C@H]3c2ccc(F)c(F)c2F)cnn1
InChIInChI=1S/C23H24F3N7O2/c1-34-17-8-14(9-27-30-17)32-10-12-2-3-13(11-32)20(12)28-23-29-22-21(35-7-6-33(22)31-23)15-4-5-16(24)19(26)18(15)25/h4-5,8-9,12-13,20-21H,2-3,6-7,10-11H2,1H3,(H,28,31)/t12-,13+,20?,21-/m0/s1
InChIKeyDZUYPIUHOTVGEZ-DTJYMBIKSA-N
XLogP2.94
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine?
The IUPAC name of (8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine (CID 156696761) is (8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine.
What is the SMILES notation for (8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine?
The canonical SMILES for (8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine is COc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCO[C@H]3c2ccc(F)c(F)c2F)cnn1.
What is the InChIKey of (8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine?
The InChIKey is DZUYPIUHOTVGEZ-DTJYMBIKSA-N. The full InChI is InChI=1S/C23H24F3N7O2/c1-34-17-8-14(9-27-30-17)32-10-12-2-3-13(11-32)20(12)28-23-29-22-21(35-7-6-33(22)31-23)15-4-5-16(24)19(26)18(15)25/h4-5,8-9,12-13,20-21H,2-3,6-7,10-11H2,1H3,(H,28,31)/t12-,13+,20?,21-/m0/s1.
What are the key properties of (8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine?
(8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine has a molecular weight of 487.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine is sourced from PubChem (CID 156696761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).