(3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C21H21F2N3O3 — CID 56851900

IUPAC(3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](NCc3ccc(F)c(F)c3)C[C@@H]12
InChIInChI=1S/C21H21F2N3O3/c22-16-6-3-13(7-17(16)23)10-24-14-9-19-20(28)25-18(21(29)26(19)11-14)8-12-1-4-15(27)5-2-12/h1-7,14,18-19,24,27H,8-11H2,(H,25,28)/t14-,18+,19-/m0/s1
InChIKeySWUNDJRNGIMPKB-KYNGSXCRSA-N
MW401.41 g/mol
LogP1.47
Rot. Bonds5

About (3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56851900) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is (3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56851900
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name(3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](NCc3ccc(F)c(F)c3)C[C@@H]12
InChIInChI=1S/C21H21F2N3O3/c22-16-6-3-13(7-17(16)23)10-24-14-9-19-20(28)25-18(21(29)26(19)11-14)8-12-1-4-15(27)5-2-12/h1-7,14,18-19,24,27H,8-11H2,(H,25,28)/t14-,18+,19-/m0/s1
InChIKeySWUNDJRNGIMPKB-KYNGSXCRSA-N
XLogP1.47
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

(3R,7S,8aS)-7-(benzylamino)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853219
(3S,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857940
(3R,7S,8aS)-7-[[3-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461213
N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,3-difluorobenzamide
CID 56855636
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126460736
(3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
CID 56854407
(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56859104
N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,6-dichlorobenzamide
CID 56853856
1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea
CID 126460867
1-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 56854674
methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461602
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56852503

Frequently Asked Questions

What is the IUPAC name of (3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56851900) is (3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](NCc3ccc(F)c(F)c3)C[C@@H]12.
What is the InChIKey of (3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is SWUNDJRNGIMPKB-KYNGSXCRSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c22-16-6-3-13(7-17(16)23)10-24-14-9-19-20(28)25-18(21(29)26(19)11-14)8-12-1-4-15(27)5-2-12/h1-7,14,18-19,24,27H,8-11H2,(H,25,28)/t14-,18+,19-/m0/s1.
What are the key properties of (3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 401.41 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56851900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).