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

C18H24F2N4O2 — CID 56856138

IUPAC(3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESNCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(F)cc3F)CN2C1=O
InChIInChI=1S/C18H24F2N4O2/c19-12-5-4-11(14(20)7-12)9-22-13-8-16-17(25)23-15(3-1-2-6-21)18(26)24(16)10-13/h4-5,7,13,15-16,22H,1-3,6,8-10,21H2,(H,23,25)/t13-,15-,16-/m0/s1
InChIKeyKDRCIJWWJYAOHH-BPUTZDHNSA-N
MW366.41 g/mol
LogP0.65
Rot. Bonds7

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

(3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56856138) has the molecular formula C18H24F2N4O2 and a molecular weight of 366.41 g/mol. Its IUPAC name is (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56856138
Molecular FormulaC18H24F2N4O2
Molecular Weight366.41 g/mol
Exact Mass366.19
IUPAC Name(3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESNCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(F)cc3F)CN2C1=O
InChIInChI=1S/C18H24F2N4O2/c19-12-5-4-11(14(20)7-12)9-22-13-8-16-17(25)23-15(3-1-2-6-21)18(26)24(16)10-13/h4-5,7,13,15-16,22H,1-3,6,8-10,21H2,(H,23,25)/t13-,15-,16-/m0/s1
InChIKeyKDRCIJWWJYAOHH-BPUTZDHNSA-N
XLogP0.65
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,7S,8aS)-3-(4-aminobutyl)-7-[(2-methylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56852777
(4-fluorophenyl) N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461061
1-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-fluorophenyl)urea
CID 56858348
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide
CID 56852909
(3S,7S,8aS)-7-[(2-methoxyphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56854173
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-chlorothiophene-2-carboxamide
CID 56857388
(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
(3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56860604
1-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-2-methylphenyl)urea
CID 56855353
(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
(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857307
(3R,7S,8aS)-3-benzyl-7-[(2-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853027

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56856138) is (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(F)cc3F)CN2C1=O.
What is the InChIKey of (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is KDRCIJWWJYAOHH-BPUTZDHNSA-N. The full InChI is InChI=1S/C18H24F2N4O2/c19-12-5-4-11(14(20)7-12)9-22-13-8-16-17(25)23-15(3-1-2-6-21)18(26)24(16)10-13/h4-5,7,13,15-16,22H,1-3,6,8-10,21H2,(H,23,25)/t13-,15-,16-/m0/s1.
What are the key properties of (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 366.41 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56856138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).