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-fluorophenyl]ethyl]-4-methylphthalazin-1-amine

C25H28F3N5O — CID 156527097

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-fluorophenyl]ethyl]-4-methylphthalazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ccc12
InChIInChI=1S/C25H28F3N5O/c1-15(20-4-3-5-21(23(20)26)24(27)28)29-25-22-12-17(6-7-19(22)16(2)30-31-25)33-9-8-32-10-11-34-14-18(32)13-33/h3-7,12,15,18,24H,8-11,13-14H2,1-2H3,(H,29,31)/t15-,18+/m1/s1
InChIKeyQIABPDTUSRPQDA-QAPCUYQASA-N
MW471.53 g/mol
LogP4.71
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-fluorophenyl]ethyl]-4-methylphthalazin-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-fluorophenyl]ethyl]-4-methylphthalazin-1-amine (PubChem CID 156527097) has the molecular formula C25H28F3N5O and a molecular weight of 471.53 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-fluorophenyl]ethyl]-4-methylphthalazin-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-fluorophenyl]ethyl]-4-methylphthalazin-1-amine
PubChem CID156527097
Molecular FormulaC25H28F3N5O
Molecular Weight471.53 g/mol
Exact Mass471.22
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-fluorophenyl]ethyl]-4-methylphthalazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ccc12
InChIInChI=1S/C25H28F3N5O/c1-15(20-4-3-5-21(23(20)26)24(27)28)29-25-22-12-17(6-7-19(22)16(2)30-31-25)33-9-8-32-10-11-34-14-18(32)13-33/h3-7,12,15,18,24H,8-11,13-14H2,1-2H3,(H,29,31)/t15-,18+/m1/s1
InChIKeyQIABPDTUSRPQDA-QAPCUYQASA-N
XLogP4.71
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluorophenyl]ethyl]-4-methylphthalazin-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-fluorophenyl]ethyl]-4-methylphthalazin-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-fluorophenyl]ethyl]-4-methylphthalazin-1-amine (CID 156527097) 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-fluorophenyl]ethyl]-4-methylphthalazin-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-fluorophenyl]ethyl]-4-methylphthalazin-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-fluorophenyl]ethyl]-4-methylphthalazin-1-amine is Cc1nnc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ccc12.
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-fluorophenyl]ethyl]-4-methylphthalazin-1-amine?
The InChIKey is QIABPDTUSRPQDA-QAPCUYQASA-N. The full InChI is InChI=1S/C25H28F3N5O/c1-15(20-4-3-5-21(23(20)26)24(27)28)29-25-22-12-17(6-7-19(22)16(2)30-31-25)33-9-8-32-10-11-34-14-18(32)13-33/h3-7,12,15,18,24H,8-11,13-14H2,1-2H3,(H,29,31)/t15-,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-fluorophenyl]ethyl]-4-methylphthalazin-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-fluorophenyl]ethyl]-4-methylphthalazin-1-amine has a molecular weight of 471.53 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluorophenyl]ethyl]-4-methylphthalazin-1-amine is sourced from PubChem (CID 156527097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).