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

C24H26F3N5O — CID 171504343

IUPAC6-[(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
SMILESC[C@@H](Nc1cnnc2ccc(N3CCN4CCOC[C@H]4C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C24H26F3N5O/c1-15(18-3-2-4-19(23(18)25)24(26)27)29-22-12-28-30-21-6-5-16(11-20(21)22)32-8-7-31-9-10-33-14-17(31)13-32/h2-6,11-12,15,17,24H,7-10,13-14H2,1H3,(H,29,30)/t15-,17-/m1/s1
InChIKeyCBVHZBWMVLFQHK-NVXWUHKLSA-N
MW457.50 g/mol
LogP4.40
Rot. Bonds5

About 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

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 (PubChem CID 171504343) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID171504343
Molecular FormulaC24H26F3N5O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name6-[(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
SMILESC[C@@H](Nc1cnnc2ccc(N3CCN4CCOC[C@H]4C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C24H26F3N5O/c1-15(18-3-2-4-19(23(18)25)24(26)27)29-22-12-28-30-21-6-5-16(11-20(21)22)32-8-7-31-9-10-33-14-17(31)13-32/h2-6,11-12,15,17,24H,7-10,13-14H2,1H3,(H,29,30)/t15-,17-/m1/s1
InChIKeyCBVHZBWMVLFQHK-NVXWUHKLSA-N
XLogP4.40
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(2S)-2-methylmorpholin-4-yl]cinnolin-4-amine
CID 171503964
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-(3-methoxyazetidin-1-yl)cinnolin-4-amine
CID 171503930
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(dimethylamino)piperidin-1-yl]cinnolin-4-amine
CID 171503953
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
N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide
CID 171503910
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide
CID 171504190
methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate
CID 171504356
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-[(3R)-oxolan-3-yl]cinnoline-4,6-diamine
CID 171571879
[(3R)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylpiperazin-1-yl]-(oxetan-3-yl)methanone
CID 171504234

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Nc1cnnc2ccc(N3CCN4CCOC[C@H]4C3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 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?
The InChIKey is CBVHZBWMVLFQHK-NVXWUHKLSA-N. The full InChI is InChI=1S/C24H26F3N5O/c1-15(18-3-2-4-19(23(18)25)24(26)27)29-22-12-28-30-21-6-5-16(11-20(21)22)32-8-7-31-9-10-33-14-17(31)13-32/h2-6,11-12,15,17,24H,7-10,13-14H2,1H3,(H,29,30)/t15-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 457.50 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171504343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).