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

C21H20ClFN4O3 — CID 126460867

IUPAC1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1
InChIInChI=1S/C21H20ClFN4O3/c22-13-3-1-12(2-4-13)9-17-20(29)27-11-16(10-18(27)19(28)26-17)25-21(30)24-15-7-5-14(23)6-8-15/h1-8,16-18H,9-11H2,(H,26,28)(H2,24,25,30)/t16-,17-,18-/m0/s1
InChIKeyQAVJYMFPIPIVLN-BZSNNMDCSA-N
MW430.87 g/mol
LogP2.31
Rot. Bonds4

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

1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea (PubChem CID 126460867) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is 1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea
PubChem CID126460867
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC Name1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1
InChIInChI=1S/C21H20ClFN4O3/c22-13-3-1-12(2-4-13)9-17-20(29)27-11-16(10-18(27)19(28)26-17)25-21(30)24-15-7-5-14(23)6-8-15/h1-8,16-18H,9-11H2,(H,26,28)(H2,24,25,30)/t16-,17-,18-/m0/s1
InChIKeyQAVJYMFPIPIVLN-BZSNNMDCSA-N
XLogP2.31
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 56854674
methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461602
1-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)urea
CID 56857871
N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 56857533
1-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2-fluorophenyl)urea
CID 56859773
1-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(5-fluoro-2-methylphenyl)urea
CID 56859189
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56853680
1-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea
CID 56853356
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,5-difluorobenzamide
CID 56857674
N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,3-difluorobenzamide
CID 56855636
1-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-fluorophenyl)urea
CID 56858348
N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,6-dichlorobenzamide
CID 56853856

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea (CID 126460867) is 1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1.
What is the InChIKey of 1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea?
The InChIKey is QAVJYMFPIPIVLN-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c22-13-3-1-12(2-4-13)9-17-20(29)27-11-16(10-18(27)19(28)26-17)25-21(30)24-15-7-5-14(23)6-8-15/h1-8,16-18H,9-11H2,(H,26,28)(H2,24,25,30)/t16-,17-,18-/m0/s1.
What are the key properties of 1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea?
1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea has a molecular weight of 430.87 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 126460867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).