N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide

C29H39FN6O5 — CID 67977119

IUPACN-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CN(C)C(C)C)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C29H39FN6O5/c1-17(2)35(6)15-28-9-11-29(12-10-28,33-24(39)26(41)34(4)5)27-32-21(22(37)25(40)36(27)16-28)23(38)31-14-19-7-8-20(30)18(3)13-19/h7-8,13,17,37H,9-12,14-16H2,1-6H3,(H,31,38)(H,33,39)
InChIKeyQWCMKMZBAZJSIK-UHFFFAOYSA-N
MW570.67 g/mol
LogP1.64
Rot. Bonds7

About N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide

N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (PubChem CID 67977119) has the molecular formula C29H39FN6O5 and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide.

Molecular Properties

Compound NameN-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
PubChem CID67977119
Molecular FormulaC29H39FN6O5
Molecular Weight570.67 g/mol
Exact Mass570.30
IUPAC NameN-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CN(C)C(C)C)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C29H39FN6O5/c1-17(2)35(6)15-28-9-11-29(12-10-28,33-24(39)26(41)34(4)5)27-32-21(22(37)25(40)36(27)16-28)23(38)31-14-19-7-8-20(30)18(3)13-19/h7-8,13,17,37H,9-12,14-16H2,1-6H3,(H,31,38)(H,33,39)
InChIKeyQWCMKMZBAZJSIK-UHFFFAOYSA-N
XLogP1.64
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
The IUPAC name of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (CID 67977119) is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-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-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
The canonical SMILES for N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CN(C)C(C)C)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F.
What is the InChIKey of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
The InChIKey is QWCMKMZBAZJSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O5/c1-17(2)35(6)15-28-9-11-29(12-10-28,33-24(39)26(41)34(4)5)27-32-21(22(37)25(40)36(27)16-28)23(38)31-14-19-7-8-20(30)18(3)13-19/h7-8,13,17,37H,9-12,14-16H2,1-6H3,(H,31,38)(H,33,39).
What are the key properties of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide has a molecular weight of 570.67 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[[methyl(propan-2-yl)amino]methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 67977119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).