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

C30H33FN6O6 — CID 67958900

IUPACN-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyridin-4-yloxymethyl)-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(COc4ccncc4)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C30H33FN6O6/c1-18-14-19(4-5-21(18)31)15-33-24(39)22-23(38)26(41)37-16-29(17-43-20-6-12-32-13-7-20)8-10-30(11-9-29,28(37)34-22)35-25(40)27(42)36(2)3/h4-7,12-14,38H,8-11,15-17H2,1-3H3,(H,33,39)(H,35,40)
InChIKeyUOESOSYQGPTCMZ-UHFFFAOYSA-N
MW592.63 g/mol
LogP1.77
Rot. Bonds7

About N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyridin-4-yloxymethyl)-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-6-oxo-9-(pyridin-4-yloxymethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (PubChem CID 67958900) has the molecular formula C30H33FN6O6 and a molecular weight of 592.63 g/mol. Its IUPAC name is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyridin-4-yloxymethyl)-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-6-oxo-9-(pyridin-4-yloxymethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
PubChem CID67958900
Molecular FormulaC30H33FN6O6
Molecular Weight592.63 g/mol
Exact Mass592.24
IUPAC NameN-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyridin-4-yloxymethyl)-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(COc4ccncc4)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C30H33FN6O6/c1-18-14-19(4-5-21(18)31)15-33-24(39)22-23(38)26(41)37-16-29(17-43-20-6-12-32-13-7-20)8-10-30(11-9-29,28(37)34-22)35-25(40)27(42)36(2)3/h4-7,12-14,38H,8-11,15-17H2,1-3H3,(H,33,39)(H,35,40)
InChIKeyUOESOSYQGPTCMZ-UHFFFAOYSA-N
XLogP1.77
TPSA155.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.63
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyridin-4-yloxymethyl)-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-6-oxo-9-(pyridin-4-yloxymethyl)-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-6-oxo-9-(pyridin-4-yloxymethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (CID 67958900) is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyridin-4-yloxymethyl)-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-6-oxo-9-(pyridin-4-yloxymethyl)-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-6-oxo-9-(pyridin-4-yloxymethyl)-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(COc4ccncc4)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F.
What is the InChIKey of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyridin-4-yloxymethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
The InChIKey is UOESOSYQGPTCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O6/c1-18-14-19(4-5-21(18)31)15-33-24(39)22-23(38)26(41)37-16-29(17-43-20-6-12-32-13-7-20)8-10-30(11-9-29,28(37)34-22)35-25(40)27(42)36(2)3/h4-7,12-14,38H,8-11,15-17H2,1-3H3,(H,33,39)(H,35,40).
What are the key properties of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyridin-4-yloxymethyl)-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-6-oxo-9-(pyridin-4-yloxymethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide has a molecular weight of 592.63 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyridin-4-yloxymethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 67958900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).