(3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C23H27FN2O3 — CID 137337487

IUPAC(3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1ccc(CN2C[C@H]3CCCN3C(=O)[C@H]2C)cc1OCc1cccc(F)c1
InChIInChI=1S/C23H27FN2O3/c1-16-23(27)26-10-4-7-20(26)14-25(16)13-17-8-9-21(28-2)22(12-17)29-15-18-5-3-6-19(24)11-18/h3,5-6,8-9,11-12,16,20H,4,7,10,13-15H2,1-2H3/t16-,20-/m1/s1
InChIKeyGXYFYNUZFAXKAK-OXQOHEQNSA-N
MW398.48 g/mol
LogP3.61
Rot. Bonds6

About (3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137337487) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is (3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137337487
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name(3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1ccc(CN2C[C@H]3CCCN3C(=O)[C@H]2C)cc1OCc1cccc(F)c1
InChIInChI=1S/C23H27FN2O3/c1-16-23(27)26-10-4-7-20(26)14-25(16)13-17-8-9-21(28-2)22(12-17)29-15-18-5-3-6-19(24)11-18/h3,5-6,8-9,11-12,16,20H,4,7,10,13-15H2,1-2H3/t16-,20-/m1/s1
InChIKeyGXYFYNUZFAXKAK-OXQOHEQNSA-N
XLogP3.61
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one with MolForge

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Related Compounds

(3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134710795
(3aS,6aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598668
(3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137339719
(3S,8aS)-3-methyl-2-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 139598624
(3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341638
(3R,8aR)-3-methyl-2-[(2,4,5-trifluorophenyl)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335293
(3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137338664
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
(3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342357
3-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine
CID 170866274
4-(chloromethyl)-1-[(3-fluorophenyl)methoxy]-2-methoxybenzene
CID 29053593

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137337487) is (3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is COc1ccc(CN2C[C@H]3CCCN3C(=O)[C@H]2C)cc1OCc1cccc(F)c1.
What is the InChIKey of (3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is GXYFYNUZFAXKAK-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-16-23(27)26-10-4-7-20(26)14-25(16)13-17-8-9-21(28-2)22(12-17)29-15-18-5-3-6-19(24)11-18/h3,5-6,8-9,11-12,16,20H,4,7,10,13-15H2,1-2H3/t16-,20-/m1/s1.
What are the key properties of (3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 398.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137337487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).