N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

C31H37FN8O5 — CID 71100183

IUPACN'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(N4CCn5ccnc5C4)CCC3(N(C)C(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C31H37FN8O5/c1-19-15-20(5-6-21(19)32)16-34-25(42)23-24(41)26(43)40-18-30(39-14-13-38-12-11-33-22(38)17-39)7-9-31(10-8-30,29(40)35-23)37(4)28(45)27(44)36(2)3/h5-6,11-12,15,41H,7-10,13-14,16-18H2,1-4H3,(H,34,42)
InChIKeyARKKFGFYAQMZDR-UHFFFAOYSA-N
MW620.69 g/mol
LogP1.11
Rot. Bonds5

About N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (PubChem CID 71100183) has the molecular formula C31H37FN8O5 and a molecular weight of 620.69 g/mol. Its IUPAC name is N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

Compound NameN'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
PubChem CID71100183
Molecular FormulaC31H37FN8O5
Molecular Weight620.69 g/mol
Exact Mass620.29
IUPAC NameN'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(N4CCn5ccnc5C4)CCC3(N(C)C(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C31H37FN8O5/c1-19-15-20(5-6-21(19)32)16-34-25(42)23-24(41)26(43)40-18-30(39-14-13-38-12-11-33-22(38)17-39)7-9-31(10-8-30,29(40)35-23)37(4)28(45)27(44)36(2)3/h5-6,11-12,15,41H,7-10,13-14,16-18H2,1-4H3,(H,34,42)
InChIKeyARKKFGFYAQMZDR-UHFFFAOYSA-N
XLogP1.11
TPSA145.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.69
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide with MolForge

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Related Compounds

[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl acetate
CID 67977107
N'-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-9-fluoro-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 57336780
N'-[9-fluoro-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 67959914
9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 67977071
N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
CID 71109784
1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 161189789
N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 71100216
N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyridin-4-yloxymethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
CID 67958900
N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclopentane]-2-carboxamide
CID 54704309
N-[9-(cyanomethyl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
CID 67958378
N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
CID 153105766
[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl acetate
CID 67960188

Frequently Asked Questions

What is the IUPAC name of N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
The IUPAC name of N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (CID 71100183) is N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide.
What is the SMILES notation for N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
The canonical SMILES for N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide is Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(N4CCn5ccnc5C4)CCC3(N(C)C(=O)C(=O)N(C)C)CC2)ccc1F.
What is the InChIKey of N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
The InChIKey is ARKKFGFYAQMZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O5/c1-19-15-20(5-6-21(19)32)16-34-25(42)23-24(41)26(43)40-18-30(39-14-13-38-12-11-33-22(38)17-39)7-9-31(10-8-30,29(40)35-23)37(4)28(45)27(44)36(2)3/h5-6,11-12,15,41H,7-10,13-14,16-18H2,1-4H3,(H,34,42).
What are the key properties of N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide has a molecular weight of 620.69 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 71100183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).