N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

C38H41FN6O6 — CID 67977049

IUPACN'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
SMILESCN(C)C(=O)C(=O)N(C)C12CCC(CN(C)C(=O)Cc3cccc4ccccc34)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C38H41FN6O6/c1-42(2)34(50)35(51)44(4)38-18-16-37(17-19-38,22-43(3)29(46)20-26-10-7-9-25-8-5-6-11-28(25)26)23-45-33(49)31(47)30(41-36(38)45)32(48)40-21-24-12-14-27(39)15-13-24/h5-15,47H,16-23H2,1-4H3,(H,40,48)
InChIKeyGYRBAFRYGAYSOB-UHFFFAOYSA-N
MW696.78 g/mol
LogP3.19
Rot. Bonds8

About N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide

N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (PubChem CID 67977049) has the molecular formula C38H41FN6O6 and a molecular weight of 696.78 g/mol. Its IUPAC name is N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

Compound NameN'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
PubChem CID67977049
Molecular FormulaC38H41FN6O6
Molecular Weight696.78 g/mol
Exact Mass696.31
IUPAC NameN'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
SMILESCN(C)C(=O)C(=O)N(C)C12CCC(CN(C)C(=O)Cc3cccc4ccccc34)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C38H41FN6O6/c1-42(2)34(50)35(51)44(4)38-18-16-37(17-19-38,22-43(3)29(46)20-26-10-7-9-25-8-5-6-11-28(25)26)23-45-33(49)31(47)30(41-36(38)45)32(48)40-21-24-12-14-27(39)15-13-24/h5-15,47H,16-23H2,1-4H3,(H,40,48)
InChIKeyGYRBAFRYGAYSOB-UHFFFAOYSA-N
XLogP3.19
TPSA145.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.78
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-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

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'-[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
N'-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[(dimethylamino)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 71100200
N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-methoxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N'-dimethyloxamide
CID 91074203
[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-(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
N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
CID 67977140
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-7,8-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54684172
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide
CID 91251624
8-[2-(dimethylamino)acetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698283
10-[2-(dimethylamino)-2-oxoethoxy]-10-ethyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxamide
CID 70970019

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-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'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (CID 67977049) is N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-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'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-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'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide is CN(C)C(=O)C(=O)N(C)C12CCC(CN(C)C(=O)Cc3cccc4ccccc34)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
The InChIKey is GYRBAFRYGAYSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN6O6/c1-42(2)34(50)35(51)44(4)38-18-16-37(17-19-38,22-43(3)29(46)20-26-10-7-9-25-8-5-6-11-28(25)26)23-45-33(49)31(47)30(41-36(38)45)32(48)40-21-24-12-14-27(39)15-13-24/h5-15,47H,16-23H2,1-4H3,(H,40,48).
What are the key properties of N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?
N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-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 696.78 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl-(2-naphthalen-1-ylacetyl)amino]methyl]-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 67977049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).