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

C25H31FN6O3 — CID 169422987

IUPAC3-[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
SMILESCOc1cccc(F)c1N1NC2C(CC1=O)NNC2c1ccc(N2CCN3CCOC[C@H]3C2)cc1
InChIInChI=1S/C25H31FN6O3/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/h2-8,18,20,23-24,27-29H,9-15H2,1H3/t18-,20?,23?,24?/m1/s1
InChIKeyJECIFLFTPPWUNL-GNVJUJJRSA-N
MW482.56 g/mol
LogP1.18
Rot. Bonds4

About 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

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 (PubChem CID 169422987) has the molecular formula C25H31FN6O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID169422987
Molecular FormulaC25H31FN6O3
Molecular Weight482.56 g/mol
Exact Mass482.24
IUPAC Name3-[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
SMILESCOc1cccc(F)c1N1NC2C(CC1=O)NNC2c1ccc(N2CCN3CCOC[C@H]3C2)cc1
InChIInChI=1S/C25H31FN6O3/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/h2-8,18,20,23-24,27-29H,9-15H2,1H3/t18-,20?,23?,24?/m1/s1
InChIKeyJECIFLFTPPWUNL-GNVJUJJRSA-N
XLogP1.18
TPSA81.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile
CID 169422937
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
5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 169422930
5-(2-methoxy-6-methylphenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 169422948
(9aS)-8-(4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 171622300
(10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 169423027
(9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 170554889
1-(2-fluoro-6-methoxyphenyl)-4-hydroxypyrrolidin-2-one
CID 168702370
(9aS)-N-(2-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-amine
CID 158375429
3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl-(2-chloro-3-methoxyphenyl)methanone
CID 155573258
methyl 1-(2-fluoro-6-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693531
8-(2,3-dihydro-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 123638676

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(F)c1N1NC2C(CC1=O)NNC2c1ccc(N2CCN3CCOC[C@H]3C2)cc1.
What is the InChIKey of 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?
The InChIKey is JECIFLFTPPWUNL-GNVJUJJRSA-N. The full InChI is InChI=1S/C25H31FN6O3/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/h2-8,18,20,23-24,27-29H,9-15H2,1H3/t18-,20?,23?,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 482.56 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169422987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).