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

C26H29F2N5O — CID 171503927

IUPAC6-[(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
SMILESC[C@@H](Nc1cnnc2ccc(N3CCN4CCOC[C@@H]4C3)cc12)c1cccc2c1CCC2(F)F
InChIInChI=1S/C26H29F2N5O/c1-17(20-3-2-4-23-21(20)7-8-26(23,27)28)30-25-14-29-31-24-6-5-18(13-22(24)25)33-10-9-32-11-12-34-16-19(32)15-33/h2-6,13-14,17,19H,7-12,15-16H2,1H3,(H,30,31)/t17-,19+/m1/s1
InChIKeyQYZPOHJGZLMRTN-MJGOQNOKSA-N
MW465.55 g/mol
LogP4.36
Rot. Bonds4

About 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

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 (PubChem CID 171503927) has the molecular formula C26H29F2N5O and a molecular weight of 465.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID171503927
Molecular FormulaC26H29F2N5O
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name6-[(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
SMILESC[C@@H](Nc1cnnc2ccc(N3CCN4CCOC[C@@H]4C3)cc12)c1cccc2c1CCC2(F)F
InChIInChI=1S/C26H29F2N5O/c1-17(20-3-2-4-23-21(20)7-8-26(23,27)28)30-25-14-29-31-24-6-5-18(13-22(24)25)33-10-9-32-11-12-34-16-19(32)15-33/h2-6,13-14,17,19H,7-12,15-16H2,1H3,(H,30,31)/t17-,19+/m1/s1
InChIKeyQYZPOHJGZLMRTN-MJGOQNOKSA-N
XLogP4.36
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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
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-[(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-[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-(dimethylamino)piperidin-1-yl]cinnolin-4-amine
CID 171503953
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170111209
1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-4-methylpiperidin-4-ol
CID 171504009
oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone
CID 171504087
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide
CID 171504190

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Nc1cnnc2ccc(N3CCN4CCOC[C@@H]4C3)cc12)c1cccc2c1CCC2(F)F.
What is the InChIKey of 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?
The InChIKey is QYZPOHJGZLMRTN-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H29F2N5O/c1-17(20-3-2-4-23-21(20)7-8-26(23,27)28)30-25-14-29-31-24-6-5-18(13-22(24)25)33-10-9-32-11-12-34-16-19(32)15-33/h2-6,13-14,17,19H,7-12,15-16H2,1H3,(H,30,31)/t17-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 465.55 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171503927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).