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

C23H22ClFN6O3 — CID 172884328

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-(3-chlorophenyl)urea
SMILESO=C(Nc1cccc(Cl)c1)N[C@H]1C[C@H]2C(=O)NC[C@@H](Cc3nnc(-c4ccccc4F)o3)N2C1
InChIInChI=1S/C23H22ClFN6O3/c24-13-4-3-5-14(8-13)27-23(33)28-15-9-19-21(32)26-11-16(31(19)12-15)10-20-29-30-22(34-20)17-6-1-2-7-18(17)25/h1-8,15-16,19H,9-12H2,(H,26,32)(H2,27,28,33)/t15-,16+,19-/m0/s1
InChIKeyLATSJGQJECKBMU-FCEWJHQRSA-N
MW484.92 g/mol
LogP2.83
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-(3-chlorophenyl)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-(3-chlorophenyl)urea (PubChem CID 172884328) has the molecular formula C23H22ClFN6O3 and a molecular weight of 484.92 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-(3-chlorophenyl)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-(3-chlorophenyl)urea
PubChem CID172884328
Molecular FormulaC23H22ClFN6O3
Molecular Weight484.92 g/mol
Exact Mass484.14
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-(3-chlorophenyl)urea
SMILESO=C(Nc1cccc(Cl)c1)N[C@H]1C[C@H]2C(=O)NC[C@@H](Cc3nnc(-c4ccccc4F)o3)N2C1
InChIInChI=1S/C23H22ClFN6O3/c24-13-4-3-5-14(8-13)27-23(33)28-15-9-19-21(32)26-11-16(31(19)12-15)10-20-29-30-22(34-20)17-6-1-2-7-18(17)25/h1-8,15-16,19H,9-12H2,(H,26,32)(H2,27,28,33)/t15-,16+,19-/m0/s1
InChIKeyLATSJGQJECKBMU-FCEWJHQRSA-N
XLogP2.83
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 52.83
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-(3-chlorophenyl)urea with MolForge

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Related Compounds

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
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
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
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
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-[(4R,7S,8aS)-7-[(3-methylsulfanylphenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 25317694
(2R)-N-(3-chlorophenyl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7443787
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
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
1-[2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-phenylurea
CID 110320970

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-(3-chlorophenyl)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-(3-chlorophenyl)urea (CID 172884328) 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-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)urea is O=C(Nc1cccc(Cl)c1)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-(3-chlorophenyl)urea?
The InChIKey is LATSJGQJECKBMU-FCEWJHQRSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c24-13-4-3-5-14(8-13)27-23(33)28-15-9-19-21(32)26-11-16(31(19)12-15)10-20-29-30-22(34-20)17-6-1-2-7-18(17)25/h1-8,15-16,19H,9-12H2,(H,26,32)(H2,27,28,33)/t15-,16+,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-(3-chlorophenyl)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-(3-chlorophenyl)urea has a molecular weight of 484.92 g/mol, XLogP of 2.83, 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-(3-chlorophenyl)urea is sourced from PubChem (CID 172884328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).