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

C22H21F2N3O4 — CID 56857674

IUPACN-[(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
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)c4cc(F)ccc4F)CN3C2=O)cc1
InChIInChI=1S/C22H21F2N3O4/c1-31-15-5-2-12(3-6-15)8-18-22(30)27-11-14(10-19(27)21(29)26-18)25-20(28)16-9-13(23)4-7-17(16)24/h2-7,9,14,18-19H,8,10-11H2,1H3,(H,25,28)(H,26,29)/t14-,18-,19-/m0/s1
InChIKeyJFYOFJZETXBXEK-JVPBZIDWSA-N
MW429.42 g/mol
LogP1.41
Rot. Bonds5

About 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

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 (PubChem CID 56857674) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID56857674
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC NameN-[(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
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)c4cc(F)ccc4F)CN3C2=O)cc1
InChIInChI=1S/C22H21F2N3O4/c1-31-15-5-2-12(3-6-15)8-18-22(30)27-11-14(10-19(27)21(29)26-18)25-20(28)16-9-13(23)4-7-17(16)24/h2-7,9,14,18-19H,8,10-11H2,1H3,(H,25,28)(H,26,29)/t14-,18-,19-/m0/s1
InChIKeyJFYOFJZETXBXEK-JVPBZIDWSA-N
XLogP1.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 56860062
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
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
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-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea
CID 126460867
N-[(3S,8S,9aS)-3-[(4-fluorophenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 7051109
N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide
CID 56859173
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
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56858734
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 126460692

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)c4cc(F)ccc4F)CN3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is JFYOFJZETXBXEK-JVPBZIDWSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c1-31-15-5-2-12(3-6-15)8-18-22(30)27-11-14(10-19(27)21(29)26-18)25-20(28)16-9-13(23)4-7-17(16)24/h2-7,9,14,18-19H,8,10-11H2,1H3,(H,25,28)(H,26,29)/t14-,18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 429.42 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56857674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).