3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol

C24H26F3N5O2 — CID 171504022

IUPAC3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol
SMILESC[C@@H](Nc1cnnc2ccc(N3CCN4CCOC[C@@H]4C3)cc12)c1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3N5O2/c1-15(16-8-17(24(25,26)27)10-20(33)9-16)29-23-12-28-30-22-3-2-18(11-21(22)23)32-5-4-31-6-7-34-14-19(31)13-32/h2-3,8-12,15,19,33H,4-7,13-14H2,1H3,(H,29,30)/t15-,19+/m1/s1
InChIKeyMDDAUQRILTYPMK-BEFAXECRSA-N
MW473.50 g/mol
LogP4.05
Rot. Bonds4

About 3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol

3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol (PubChem CID 171504022) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol
PubChem CID171504022
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol
SMILESC[C@@H](Nc1cnnc2ccc(N3CCN4CCOC[C@@H]4C3)cc12)c1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3N5O2/c1-15(16-8-17(24(25,26)27)10-20(33)9-16)29-23-12-28-30-22-3-2-18(11-21(22)23)32-5-4-31-6-7-34-14-19(31)13-32/h2-3,8-12,15,19,33H,4-7,13-14H2,1H3,(H,29,30)/t15-,19+/m1/s1
InChIKeyMDDAUQRILTYPMK-BEFAXECRSA-N
XLogP4.05
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol with MolForge

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Related Compounds

6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine
CID 171504343
6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]cinnolin-4-amine
CID 171503927
oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone
CID 171504087
N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine
CID 171504347
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(2S)-2-methylmorpholin-4-yl]cinnolin-4-amine
CID 171503964
4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine
CID 176726195
N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide
CID 171503910
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(furan-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504042
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504185
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(dimethylamino)piperidin-1-yl]cinnolin-4-amine
CID 171503953
(9aS)-8-(4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 171622300
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(3-methoxyazetidin-1-yl)cinnolin-4-amine
CID 171503930

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol (CID 171504022) is 3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol is C[C@@H](Nc1cnnc2ccc(N3CCN4CCOC[C@@H]4C3)cc12)c1cc(O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol?
The InChIKey is MDDAUQRILTYPMK-BEFAXECRSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-15(16-8-17(24(25,26)27)10-20(33)9-16)29-23-12-28-30-22-3-2-18(11-21(22)23)32-5-4-31-6-7-34-14-19(31)13-32/h2-3,8-12,15,19,33H,4-7,13-14H2,1H3,(H,29,30)/t15-,19+/m1/s1.
What are the key properties of 3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol?
3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol has a molecular weight of 473.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171504022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).