N'-[4-[(2,4-difluoro-3-methylphenyl)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

C28H36F2N6O5 — CID 67977143

IUPACN'-[4-[(2,4-difluoro-3-methylphenyl)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
SMILESCc1c(F)ccc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CN(C)C)CCC3(N(C)C(=O)C(=O)N(C)C)CC2)c1F
InChIInChI=1S/C28H36F2N6O5/c1-16-18(29)8-7-17(19(16)30)13-31-22(38)20-21(37)23(39)36-15-27(14-33(2)3)9-11-28(12-10-27,26(36)32-20)35(6)25(41)24(40)34(4)5/h7-8,37H,9-15H2,1-6H3,(H,31,38)
InChIKeyXSPWBOMKBVVKKL-UHFFFAOYSA-N
MW574.63 g/mol
LogP1.34
Rot. Bonds6

About N'-[4-[(2,4-difluoro-3-methylphenyl)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

N'-[4-[(2,4-difluoro-3-methylphenyl)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 (PubChem CID 67977143) has the molecular formula C28H36F2N6O5 and a molecular weight of 574.63 g/mol. Its IUPAC name is N'-[4-[(2,4-difluoro-3-methylphenyl)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.

Molecular Properties

Compound NameN'-[4-[(2,4-difluoro-3-methylphenyl)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
PubChem CID67977143
Molecular FormulaC28H36F2N6O5
Molecular Weight574.63 g/mol
Exact Mass574.27
IUPAC NameN'-[4-[(2,4-difluoro-3-methylphenyl)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
SMILESCc1c(F)ccc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CN(C)C)CCC3(N(C)C(=O)C(=O)N(C)C)CC2)c1F
InChIInChI=1S/C28H36F2N6O5/c1-16-18(29)8-7-17(19(16)30)13-31-22(38)20-21(37)23(39)36-15-27(14-33(2)3)9-11-28(12-10-27,26(36)32-20)35(6)25(41)24(40)34(4)5/h7-8,37H,9-15H2,1-6H3,(H,31,38)
InChIKeyXSPWBOMKBVVKKL-UHFFFAOYSA-N
XLogP1.34
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 51.34
H-Bond Donors ≤ 52
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'-[4-[(2,4-difluoro-3-methylphenyl)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?
The IUPAC name of N'-[4-[(2,4-difluoro-3-methylphenyl)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 67977143) is N'-[4-[(2,4-difluoro-3-methylphenyl)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.
What is the SMILES notation for N'-[4-[(2,4-difluoro-3-methylphenyl)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?
The canonical SMILES for N'-[4-[(2,4-difluoro-3-methylphenyl)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 is Cc1c(F)ccc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CN(C)C)CCC3(N(C)C(=O)C(=O)N(C)C)CC2)c1F.
What is the InChIKey of N'-[4-[(2,4-difluoro-3-methylphenyl)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?
The InChIKey is XSPWBOMKBVVKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O5/c1-16-18(29)8-7-17(19(16)30)13-31-22(38)20-21(37)23(39)36-15-27(14-33(2)3)9-11-28(12-10-27,26(36)32-20)35(6)25(41)24(40)34(4)5/h7-8,37H,9-15H2,1-6H3,(H,31,38).
What are the key properties of N'-[4-[(2,4-difluoro-3-methylphenyl)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?
N'-[4-[(2,4-difluoro-3-methylphenyl)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 has a molecular weight of 574.63 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(2,4-difluoro-3-methylphenyl)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 is sourced from PubChem (CID 67977143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).