(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

C18H23FN4O4 — CID 126461061

IUPAC(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
SMILESNCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Oc3ccc(F)cc3)CN2C1=O
InChIInChI=1S/C18H23FN4O4/c19-11-4-6-13(7-5-11)27-18(26)21-12-9-15-16(24)22-14(3-1-2-8-20)17(25)23(15)10-12/h4-7,12,14-15H,1-3,8-10,20H2,(H,21,26)(H,22,24)/t12-,14-,15-/m0/s1
InChIKeyDIROKVSHBOUNKB-QEJZJMRPSA-N
MW378.40 g/mol
LogP0.51
Rot. Bonds6

About (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

(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 (PubChem CID 126461061) has the molecular formula C18H23FN4O4 and a molecular weight of 378.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126461061
Molecular FormulaC18H23FN4O4
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name(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
SMILESNCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Oc3ccc(F)cc3)CN2C1=O
InChIInChI=1S/C18H23FN4O4/c19-11-4-6-13(7-5-11)27-18(26)21-12-9-15-16(24)22-14(3-1-2-8-20)17(25)23(15)10-12/h4-7,12,14-15H,1-3,8-10,20H2,(H,21,26)(H,22,24)/t12-,14-,15-/m0/s1
InChIKeyDIROKVSHBOUNKB-QEJZJMRPSA-N
XLogP0.51
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Oc3ccc(F)cc3)CN2C1=O.
What is the InChIKey of (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?
The InChIKey is DIROKVSHBOUNKB-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H23FN4O4/c19-11-4-6-13(7-5-11)27-18(26)21-12-9-15-16(24)22-14(3-1-2-8-20)17(25)23(15)10-12/h4-7,12,14-15H,1-3,8-10,20H2,(H,21,26)(H,22,24)/t12-,14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.40 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126461061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).