N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide

C20H24FN5O3 — CID 172884298

IUPACN-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](Cc3nnc(-c4ccccc4F)o3)N2C1
InChIInChI=1S/C20H24FN5O3/c1-11(2)18(27)23-12-7-16-19(28)22-9-13(26(16)10-12)8-17-24-25-20(29-17)14-5-3-4-6-15(14)21/h3-6,11-13,16H,7-10H2,1-2H3,(H,22,28)(H,23,27)/t12-,13+,16-/m0/s1
InChIKeyNDWRZYSCRXPHDR-ZENOOKHLSA-N
MW401.44 g/mol
LogP1.13
Rot. Bonds5

About N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide

N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide (PubChem CID 172884298) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide
PubChem CID172884298
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC NameN-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](Cc3nnc(-c4ccccc4F)o3)N2C1
InChIInChI=1S/C20H24FN5O3/c1-11(2)18(27)23-12-7-16-19(28)22-9-13(26(16)10-12)8-17-24-25-20(29-17)14-5-3-4-6-15(14)21/h3-6,11-13,16H,7-10H2,1-2H3,(H,22,28)(H,23,27)/t12-,13+,16-/m0/s1
InChIKeyNDWRZYSCRXPHDR-ZENOOKHLSA-N
XLogP1.13
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide?
The IUPAC name of N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide (CID 172884298) is N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide?
The canonical SMILES for N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide is CC(C)C(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](Cc3nnc(-c4ccccc4F)o3)N2C1.
What is the InChIKey of N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide?
The InChIKey is NDWRZYSCRXPHDR-ZENOOKHLSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-11(2)18(27)23-12-7-16-19(28)22-9-13(26(16)10-12)8-17-24-25-20(29-17)14-5-3-4-6-15(14)21/h3-6,11-13,16H,7-10H2,1-2H3,(H,22,28)(H,23,27)/t12-,13+,16-/m0/s1.
What are the key properties of N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide?
N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide has a molecular weight of 401.44 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-2-methylpropanamide is sourced from PubChem (CID 172884298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).