1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea

C23H25FN4O3S — CID 126460466

IUPAC1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea
SMILESO=C(NCc1cccc(F)c1)N[C@H]1C[C@H]2C(=O)N[C@@H](CSCc3ccccc3)C(=O)N2C1
InChIInChI=1S/C23H25FN4O3S/c24-17-8-4-7-16(9-17)11-25-23(31)26-18-10-20-21(29)27-19(22(30)28(20)12-18)14-32-13-15-5-2-1-3-6-15/h1-9,18-20H,10-14H2,(H,27,29)(H2,25,26,31)/t18-,19-,20-/m0/s1
InChIKeyACCDUMVJRDBROH-UFYCRDLUSA-N
MW456.54 g/mol
LogP2.03
Rot. Bonds7

About 1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea

1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 126460466) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea
PubChem CID126460466
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea
SMILESO=C(NCc1cccc(F)c1)N[C@H]1C[C@H]2C(=O)N[C@@H](CSCc3ccccc3)C(=O)N2C1
InChIInChI=1S/C23H25FN4O3S/c24-17-8-4-7-16(9-17)11-25-23(31)26-18-10-20-21(29)27-19(22(30)28(20)12-18)14-32-13-15-5-2-1-3-6-15/h1-9,18-20H,10-14H2,(H,27,29)(H2,25,26,31)/t18-,19-,20-/m0/s1
InChIKeyACCDUMVJRDBROH-UFYCRDLUSA-N
XLogP2.03
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea (CID 126460466) is 1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea is O=C(NCc1cccc(F)c1)N[C@H]1C[C@H]2C(=O)N[C@@H](CSCc3ccccc3)C(=O)N2C1.
What is the InChIKey of 1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is ACCDUMVJRDBROH-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c24-17-8-4-7-16(9-17)11-25-23(31)26-18-10-20-21(29)27-19(22(30)28(20)12-18)14-32-13-15-5-2-1-3-6-15/h1-9,18-20H,10-14H2,(H,27,29)(H2,25,26,31)/t18-,19-,20-/m0/s1.
What are the key properties of 1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea?
1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 456.54 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,7S,8aS)-3-(benzylsulfanylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 126460466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).