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

C25H30F2N6O — CID 156527312

IUPAC7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1c(C(F)F)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN4CCOC[C@@H]4C3)cc12
InChIInChI=1S/C25H30F2N6O/c1-15-19(5-4-6-20(15)24(26)27)16(2)29-25-21-11-23(28-12-22(21)17(3)30-31-25)33-8-7-32-9-10-34-14-18(32)13-33/h4-6,11-12,16,18,24H,7-10,13-14H2,1-3H3,(H,29,31)/t16-,18+/m1/s1
InChIKeyRHZKQAMLGNJOAC-AEFFLSMTSA-N
MW468.55 g/mol
LogP4.27
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-(difluoromethyl)-2-methylphenyl]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-(difluoromethyl)-2-methylphenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527312) has the molecular formula C25H30F2N6O and a molecular weight of 468.55 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-(difluoromethyl)-2-methylphenyl]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-(difluoromethyl)-2-methylphenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
PubChem CID156527312
Molecular FormulaC25H30F2N6O
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1c(C(F)F)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN4CCOC[C@@H]4C3)cc12
InChIInChI=1S/C25H30F2N6O/c1-15-19(5-4-6-20(15)24(26)27)16(2)29-25-21-11-23(28-12-22(21)17(3)30-31-25)33-8-7-32-9-10-34-14-18(32)13-33/h4-6,11-12,16,18,24H,7-10,13-14H2,1-3H3,(H,29,31)/t16-,18+/m1/s1
InChIKeyRHZKQAMLGNJOAC-AEFFLSMTSA-N
XLogP4.27
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.27
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-(difluoromethyl)-2-methylphenyl]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-(difluoromethyl)-2-methylphenyl]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-(difluoromethyl)-2-methylphenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (CID 156527312) is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]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-(difluoromethyl)-2-methylphenyl]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-(difluoromethyl)-2-methylphenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is Cc1c(C(F)F)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN4CCOC[C@@H]4C3)cc12.
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-(difluoromethyl)-2-methylphenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is RHZKQAMLGNJOAC-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H30F2N6O/c1-15-19(5-4-6-20(15)24(26)27)16(2)29-25-21-11-23(28-12-22(21)17(3)30-31-25)33-8-7-32-9-10-34-14-18(32)13-33/h4-6,11-12,16,18,24H,7-10,13-14H2,1-3H3,(H,29,31)/t16-,18+/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-(difluoromethyl)-2-methylphenyl]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-(difluoromethyl)-2-methylphenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 468.55 g/mol, XLogP of 4.27, 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-(difluoromethyl)-2-methylphenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).