3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one

C25H25FN6O3 — CID 167062286

IUPAC3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCOc1cccc(F)c1-n1nc2c(-c3ccc(N4CCN5CCOC[C@@H]5C4)cc3)n[nH]c2cc1=O
InChIInChI=1S/C25H25FN6O3/c1-34-21-4-2-3-19(26)25(21)32-22(33)13-20-24(29-32)23(28-27-20)16-5-7-17(8-6-16)31-10-9-30-11-12-35-15-18(30)14-31/h2-8,13,18,27H,9-12,14-15H2,1H3/t18-/m0/s1
InChIKeyGETDICAAXVOEAE-SFHVURJKSA-N
MW476.51 g/mol
LogP2.44
Rot. Bonds4

About 3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one

3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 167062286) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is 3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID167062286
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Name3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCOc1cccc(F)c1-n1nc2c(-c3ccc(N4CCN5CCOC[C@@H]5C4)cc3)n[nH]c2cc1=O
InChIInChI=1S/C25H25FN6O3/c1-34-21-4-2-3-19(26)25(21)32-22(33)13-20-24(29-32)23(28-27-20)16-5-7-17(8-6-16)31-10-9-30-11-12-35-15-18(30)14-31/h2-8,13,18,27H,9-12,14-15H2,1H3/t18-/m0/s1
InChIKeyGETDICAAXVOEAE-SFHVURJKSA-N
XLogP2.44
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one with MolForge

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Related Compounds

3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 175959489
5-(2-fluoro-6-methoxyphenyl)-3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062379
5-(2-fluoro-6-methoxyphenyl)-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 163361027
5-(2-fluoro-6-methylphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062372
3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062282
3-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 169422987
5-(2-fluoro-6-methylphenyl)-3-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062365
2-[4-[5-(2-fluoro-6-methoxyphenyl)-6-oxo-1H-pyrazolo[4,3-c]pyridazin-3-yl]pyrazol-1-yl]propanenitrile
CID 167062582
3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 163289170
3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062300
(9aS)-8-(4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 171622300
5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062470

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 167062286) is 3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is COc1cccc(F)c1-n1nc2c(-c3ccc(N4CCN5CCOC[C@@H]5C4)cc3)n[nH]c2cc1=O.
What is the InChIKey of 3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is GETDICAAXVOEAE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-34-21-4-2-3-19(26)25(21)32-22(33)13-20-24(29-32)23(28-27-20)16-5-7-17(8-6-16)31-10-9-30-11-12-35-15-18(30)14-31/h2-8,13,18,27H,9-12,14-15H2,1H3/t18-/m0/s1.
What are the key properties of 3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 476.51 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 167062286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).