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

C28H35F3N6O — CID 158460125

IUPAC7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)C)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12
InChIInChI=1S/C28H35F3N6O/c1-17(20-7-6-8-23(25(20)29)28(30,31)27(3,4)5)33-26-21-13-24(32-14-22(21)18(2)34-35-26)37-10-9-36-11-12-38-16-19(36)15-37/h6-8,13-14,17,19H,9-12,15-16H2,1-5H3,(H,33,35)/t17-,19+/m1/s1
InChIKeyZZZXYVXPYXUSND-MJGOQNOKSA-N
MW528.62 g/mol
LogP5.30
Rot. Bonds5

About 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]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-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 158460125) has the molecular formula C28H35F3N6O and a molecular weight of 528.62 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-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]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-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
PubChem CID158460125
Molecular FormulaC28H35F3N6O
Molecular Weight528.62 g/mol
Exact Mass528.28
IUPAC Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)C)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12
InChIInChI=1S/C28H35F3N6O/c1-17(20-7-6-8-23(25(20)29)28(30,31)27(3,4)5)33-26-21-13-24(32-14-22(21)18(2)34-35-26)37-10-9-36-11-12-38-16-19(36)15-37/h6-8,13-14,17,19H,9-12,15-16H2,1-5H3,(H,33,35)/t17-,19+/m1/s1
InChIKeyZZZXYVXPYXUSND-MJGOQNOKSA-N
XLogP5.30
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 55.30
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-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine with MolForge

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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-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]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-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (CID 158460125) is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]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-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]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-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)C)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-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is ZZZXYVXPYXUSND-MJGOQNOKSA-N. The full InChI is InChI=1S/C28H35F3N6O/c1-17(20-7-6-8-23(25(20)29)28(30,31)27(3,4)5)33-26-21-13-24(32-14-22(21)18(2)34-35-26)37-10-9-36-11-12-38-16-19(36)15-37/h6-8,13-14,17,19H,9-12,15-16H2,1-5H3,(H,33,35)/t17-,19+/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-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]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-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 528.62 g/mol, XLogP of 5.30, 5 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-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 158460125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).