N-[9-[[ethyl(methyl)amino]methyl]-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

C28H37FN6O5 — CID 67977099

IUPACN-[9-[[ethyl(methyl)amino]methyl]-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
SMILESCCN(C)CC12CCC(NC(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n1C2
InChIInChI=1S/C28H37FN6O5/c1-6-34(5)15-27-9-11-28(12-10-27,32-23(38)25(40)33(3)4)26-31-20(21(36)24(39)35(26)16-27)22(37)30-14-18-7-8-19(29)17(2)13-18/h7-8,13,36H,6,9-12,14-16H2,1-5H3,(H,30,37)(H,32,38)
InChIKeyWLBDQTHHLLKNAU-UHFFFAOYSA-N
MW556.64 g/mol
LogP1.25
Rot. Bonds7

About N-[9-[[ethyl(methyl)amino]methyl]-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

N-[9-[[ethyl(methyl)amino]methyl]-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 (PubChem CID 67977099) has the molecular formula C28H37FN6O5 and a molecular weight of 556.64 g/mol. Its IUPAC name is N-[9-[[ethyl(methyl)amino]methyl]-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.

Molecular Properties

Compound NameN-[9-[[ethyl(methyl)amino]methyl]-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
PubChem CID67977099
Molecular FormulaC28H37FN6O5
Molecular Weight556.64 g/mol
Exact Mass556.28
IUPAC NameN-[9-[[ethyl(methyl)amino]methyl]-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
SMILESCCN(C)CC12CCC(NC(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n1C2
InChIInChI=1S/C28H37FN6O5/c1-6-34(5)15-27-9-11-28(12-10-27,32-23(38)25(40)33(3)4)26-31-20(21(36)24(39)35(26)16-27)22(37)30-14-18-7-8-19(29)17(2)13-18/h7-8,13,36H,6,9-12,14-16H2,1-5H3,(H,30,37)(H,32,38)
InChIKeyWLBDQTHHLLKNAU-UHFFFAOYSA-N
XLogP1.25
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[[ethyl(methyl)amino]methyl]-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?
The IUPAC name of N-[9-[[ethyl(methyl)amino]methyl]-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 67977099) is N-[9-[[ethyl(methyl)amino]methyl]-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.
What is the SMILES notation for N-[9-[[ethyl(methyl)amino]methyl]-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?
The canonical SMILES for N-[9-[[ethyl(methyl)amino]methyl]-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 is CCN(C)CC12CCC(NC(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n1C2.
What is the InChIKey of N-[9-[[ethyl(methyl)amino]methyl]-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?
The InChIKey is WLBDQTHHLLKNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O5/c1-6-34(5)15-27-9-11-28(12-10-27,32-23(38)25(40)33(3)4)26-31-20(21(36)24(39)35(26)16-27)22(37)30-14-18-7-8-19(29)17(2)13-18/h7-8,13,36H,6,9-12,14-16H2,1-5H3,(H,30,37)(H,32,38).
What are the key properties of N-[9-[[ethyl(methyl)amino]methyl]-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?
N-[9-[[ethyl(methyl)amino]methyl]-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 has a molecular weight of 556.64 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[[ethyl(methyl)amino]methyl]-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 is sourced from PubChem (CID 67977099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).