7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine

C23H26F2N6O — CID 159216239

IUPAC7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(F)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12
InChIInChI=1S/C23H26F2N6O/c1-14(17-4-3-5-20(24)22(17)25)27-23-18-10-21(26-11-19(18)15(2)28-29-23)31-7-6-30-8-9-32-13-16(30)12-31/h3-5,10-11,14,16H,6-9,12-13H2,1-2H3,(H,27,29)/t14-,16+/m1/s1
InChIKeyKRCKDQBHWSIAQE-ZBFHGGJFSA-N
MW440.50 g/mol
LogP3.31
Rot. Bonds4

About 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine

7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 159216239) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
PubChem CID159216239
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(F)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12
InChIInChI=1S/C23H26F2N6O/c1-14(17-4-3-5-20(24)22(17)25)27-23-18-10-21(26-11-19(18)15(2)28-29-23)31-7-6-30-8-9-32-13-16(30)12-31/h3-5,10-11,14,16H,6-9,12-13H2,1-2H3,(H,27,29)/t14-,16+/m1/s1
InChIKeyKRCKDQBHWSIAQE-ZBFHGGJFSA-N
XLogP3.31
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine with MolForge

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Related Compounds

(1S)-N'-[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]-1-(2,3-difluorophenyl)methanediamine
CID 156526915
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 156527074
3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile
CID 156527168
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 158039526
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
3-[(9aS)-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]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine
CID 170114735
3-[(9aS)-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]-2-methoxy-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170113736
3-[(1R)-1-[[7-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 170016746
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2-azaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 167638411
N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
CID 170011905
N-[(1R)-1-(2,3-difluorophenyl)ethyl]-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
CID 168954188
[4-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170112786

Frequently Asked Questions

What is the IUPAC name of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (CID 159216239) is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is Cc1nnc(N[C@H](C)c2cccc(F)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12.
What is the InChIKey of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is KRCKDQBHWSIAQE-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-14(17-4-3-5-20(24)22(17)25)27-23-18-10-21(26-11-19(18)15(2)28-29-23)31-7-6-30-8-9-32-13-16(30)12-31/h3-5,10-11,14,16H,6-9,12-13H2,1-2H3,(H,27,29)/t14-,16+/m1/s1.
What are the key properties of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 440.50 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 159216239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).