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

C18H24FN5O3 — CID 56858348

IUPAC1-[(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
SMILESNCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(F)c3)CN2C1=O
InChIInChI=1S/C18H24FN5O3/c19-11-4-3-5-12(8-11)21-18(27)22-13-9-15-16(25)23-14(6-1-2-7-20)17(26)24(15)10-13/h3-5,8,13-15H,1-2,6-7,9-10,20H2,(H,23,25)(H2,21,22,27)/t13-,14-,15-/m0/s1
InChIKeyGOMOPQKFQBPTRG-KKUMJFAQSA-N
MW377.42 g/mol
LogP0.54
Rot. Bonds6

About 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

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 (PubChem CID 56858348) has the molecular formula C18H24FN5O3 and a molecular weight of 377.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID56858348
Molecular FormulaC18H24FN5O3
Molecular Weight377.42 g/mol
Exact Mass377.19
IUPAC Name1-[(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
SMILESNCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(F)c3)CN2C1=O
InChIInChI=1S/C18H24FN5O3/c19-11-4-3-5-12(8-11)21-18(27)22-13-9-15-16(25)23-14(6-1-2-7-20)17(26)24(15)10-13/h3-5,8,13-15H,1-2,6-7,9-10,20H2,(H,23,25)(H2,21,22,27)/t13-,14-,15-/m0/s1
InChIKeyGOMOPQKFQBPTRG-KKUMJFAQSA-N
XLogP0.54
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea
CID 56853356
(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
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 56851956
(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
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
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
(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
1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea
CID 56860697
1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-fluorophenyl)urea
CID 63631483
1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea
CID 126461486
1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea
CID 56852237
1-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
CID 56856643

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(F)c3)CN2C1=O.
What is the InChIKey of 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?
The InChIKey is GOMOPQKFQBPTRG-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H24FN5O3/c19-11-4-3-5-12(8-11)21-18(27)22-13-9-15-16(25)23-14(6-1-2-7-20)17(26)24(15)10-13/h3-5,8,13-15H,1-2,6-7,9-10,20H2,(H,23,25)(H2,21,22,27)/t13-,14-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 377.42 g/mol, XLogP of 0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56858348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).