methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C22H22FN3O4 — CID 155510213

IUPACmethyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CN(C(=O)Nc3ccccc3F)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C22H22FN3O4/c1-30-21(28)16-11-15-12-25(22(29)24-18-10-6-5-9-17(18)23)13-19(27)26(15)20(16)14-7-3-2-4-8-14/h2-10,15-16,20H,11-13H2,1H3,(H,24,29)/t15-,16-,20-/m0/s1
InChIKeyUAZZFIUKSMVYJZ-FTRWYGJKSA-N
MW411.43 g/mol
LogP2.80
Rot. Bonds3

About methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 155510213) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID155510213
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Namemethyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CN(C(=O)Nc3ccccc3F)CC(=O)N2[C@H]1c1ccccc1
InChIInChI=1S/C22H22FN3O4/c1-30-21(28)16-11-15-12-25(22(29)24-18-10-6-5-9-17(18)23)13-19(27)26(15)20(16)14-7-3-2-4-8-14/h2-10,15-16,20H,11-13H2,1H3,(H,24,29)/t15-,16-,20-/m0/s1
InChIKeyUAZZFIUKSMVYJZ-FTRWYGJKSA-N
XLogP2.80
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 155510213) is methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is COC(=O)[C@H]1C[C@H]2CN(C(=O)Nc3ccccc3F)CC(=O)N2[C@H]1c1ccccc1.
What is the InChIKey of methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is UAZZFIUKSMVYJZ-FTRWYGJKSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-30-21(28)16-11-15-12-25(22(29)24-18-10-6-5-9-17(18)23)13-19(27)26(15)20(16)14-7-3-2-4-8-14/h2-10,15-16,20H,11-13H2,1H3,(H,24,29)/t15-,16-,20-/m0/s1.
What are the key properties of methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S,8aS)-2-[(2-fluorophenyl)carbamoyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 155510213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).