1-[(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]-3-(2-fluorophenyl)urea

C23H22F2N6O3 — CID 172884333

IUPAC1-[(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]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)N[C@H]1C[C@H]2C(=O)NC[C@@H](Cc3nnc(-c4ccccc4F)o3)N2C1
InChIInChI=1S/C23H22F2N6O3/c24-16-6-2-1-5-15(16)22-30-29-20(34-22)10-14-11-26-21(32)19-9-13(12-31(14)19)27-23(33)28-18-8-4-3-7-17(18)25/h1-8,13-14,19H,9-12H2,(H,26,32)(H2,27,28,33)/t13-,14+,19-/m0/s1
InChIKeyJQMRKDCRHCEGCN-KSMMKXTCSA-N
MW468.46 g/mol
LogP2.32
Rot. Bonds5

About 1-[(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]-3-(2-fluorophenyl)urea

1-[(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]-3-(2-fluorophenyl)urea (PubChem CID 172884333) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is 1-[(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]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(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]-3-(2-fluorophenyl)urea
PubChem CID172884333
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name1-[(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]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)N[C@H]1C[C@H]2C(=O)NC[C@@H](Cc3nnc(-c4ccccc4F)o3)N2C1
InChIInChI=1S/C23H22F2N6O3/c24-16-6-2-1-5-15(16)22-30-29-20(34-22)10-14-11-26-21(32)19-9-13(12-31(14)19)27-23(33)28-18-8-4-3-7-17(18)25/h1-8,13-14,19H,9-12H2,(H,26,32)(H2,27,28,33)/t13-,14+,19-/m0/s1
InChIKeyJQMRKDCRHCEGCN-KSMMKXTCSA-N
XLogP2.32
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(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]-3-(2-fluorophenyl)urea with MolForge

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Related Compounds

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
1-[(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]-3-(3-chlorophenyl)urea
CID 172884328
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]-1-fluorocyclopropane-1-carboxamide
CID 172884335
1-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-benzylurea
CID 172884279
N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide
CID 172884369
(4R,7S,8aS)-7-(dimethylamino)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 172884266
3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
CID 74508599
N-[(4R,7S,8aS)-4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methoxypropanamide
CID 172884237
N-[(4R,7S,8aS)-4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methylimidazole-4-carboxamide
CID 172884229
(4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 172884398
1-[1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
CID 74508636
1-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
CID 163138905

Frequently Asked Questions

What is the IUPAC name of 1-[(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]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[(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]-3-(2-fluorophenyl)urea (CID 172884333) is 1-[(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]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[(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]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[(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]-3-(2-fluorophenyl)urea is O=C(Nc1ccccc1F)N[C@H]1C[C@H]2C(=O)NC[C@@H](Cc3nnc(-c4ccccc4F)o3)N2C1.
What is the InChIKey of 1-[(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]-3-(2-fluorophenyl)urea?
The InChIKey is JQMRKDCRHCEGCN-KSMMKXTCSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c24-16-6-2-1-5-15(16)22-30-29-20(34-22)10-14-11-26-21(32)19-9-13(12-31(14)19)27-23(33)28-18-8-4-3-7-17(18)25/h1-8,13-14,19H,9-12H2,(H,26,32)(H2,27,28,33)/t13-,14+,19-/m0/s1.
What are the key properties of 1-[(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]-3-(2-fluorophenyl)urea?
1-[(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]-3-(2-fluorophenyl)urea has a molecular weight of 468.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 172884333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).