N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide

C24H28FN5O5 — CID 57389216

IUPACN-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide
SMILESCc1cccc(CNC(=O)C2N=C3N(CC4(F)CCC3(NC(=O)C(=O)N(C)C)CC4)C(=O)C2=O)c1
InChIInChI=1S/C24H28FN5O5/c1-14-5-4-6-15(11-14)12-26-18(32)16-17(31)20(34)30-13-23(25)7-9-24(10-8-23,22(30)27-16)28-19(33)21(35)29(2)3/h4-6,11,16H,7-10,12-13H2,1-3H3,(H,26,32)(H,28,33)
InChIKeyLXRSHWGGTLHNER-UHFFFAOYSA-N
MW485.52 g/mol
LogP0.03
Rot. Bonds4

About N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide

N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide (PubChem CID 57389216) has the molecular formula C24H28FN5O5 and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide.

Molecular Properties

Compound NameN-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide
PubChem CID57389216
Molecular FormulaC24H28FN5O5
Molecular Weight485.52 g/mol
Exact Mass485.21
IUPAC NameN-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide
SMILESCc1cccc(CNC(=O)C2N=C3N(CC4(F)CCC3(NC(=O)C(=O)N(C)C)CC4)C(=O)C2=O)c1
InChIInChI=1S/C24H28FN5O5/c1-14-5-4-6-15(11-14)12-26-18(32)16-17(31)20(34)30-13-23(25)7-9-24(10-8-23,22(30)27-16)28-19(33)21(35)29(2)3/h4-6,11,16H,7-10,12-13H2,1-3H3,(H,26,32)(H,28,33)
InChIKeyLXRSHWGGTLHNER-UHFFFAOYSA-N
XLogP0.03
TPSA128.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide with MolForge

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Related Compounds

N-[(3-methylphenyl)methyl]cyclopentanecarboxamide
CID 39985159
4-amino-N-[(3-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 60912945
N-[(3-methylphenyl)methyl]oxane-4-carboxamide
CID 30797255
1-N,1-N'-bis[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975048
1-[1-(4-methoxyphenyl)cyclopropyl]-3-[(3-methylphenyl)methyl]urea
CID 113215580
2-fluoro-N-[(3-methylphenyl)methyl]acetamide
CID 130011767
1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096961
1-hydroxy-N-[(3-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 110907173
1-[(3-methylphenyl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162802
1-cyclohexyl-1-methyl-3-[(3-methylphenyl)methyl]urea
CID 108898085
2-(dimethylcarbamoylamino)-N-[1-[(3-methylphenyl)methyl]cyclopropyl]acetamide
CID 122567958
1-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 71035260

Frequently Asked Questions

What is the IUPAC name of N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide?
The IUPAC name of N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide (CID 57389216) is N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide.
What is the SMILES notation for N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide?
The canonical SMILES for N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide is Cc1cccc(CNC(=O)C2N=C3N(CC4(F)CCC3(NC(=O)C(=O)N(C)C)CC4)C(=O)C2=O)c1.
What is the InChIKey of N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide?
The InChIKey is LXRSHWGGTLHNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O5/c1-14-5-4-6-15(11-14)12-26-18(32)16-17(31)20(34)30-13-23(25)7-9-24(10-8-23,22(30)27-16)28-19(33)21(35)29(2)3/h4-6,11,16H,7-10,12-13H2,1-3H3,(H,26,32)(H,28,33).
What are the key properties of N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide?
N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide has a molecular weight of 485.52 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-fluoro-4-[(3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 57389216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).