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

C37H45FN6O6 — CID 71109881

IUPACN-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2OCc2ccccc2)CC2(CNC4CCOCC4)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C37H45FN6O6/c1-24-19-26(9-10-28(24)38)20-39-31(45)29-30(50-21-25-7-5-4-6-8-25)33(47)44-23-36(22-40-27-11-17-49-18-12-27)13-15-37(16-14-36,35(44)41-29)42-32(46)34(48)43(2)3/h4-10,19,27,40H,11-18,20-23H2,1-3H3,(H,39,45)(H,42,46)
InChIKeyXWZGXTKNVOBDNV-UHFFFAOYSA-N
MW688.80 g/mol
LogP2.94
Rot. Bonds10

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

N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (PubChem CID 71109881) has the molecular formula C37H45FN6O6 and a molecular weight of 688.80 g/mol. Its IUPAC name is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-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]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
PubChem CID71109881
Molecular FormulaC37H45FN6O6
Molecular Weight688.80 g/mol
Exact Mass688.34
IUPAC NameN-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2OCc2ccccc2)CC2(CNC4CCOCC4)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C37H45FN6O6/c1-24-19-26(9-10-28(24)38)20-39-31(45)29-30(50-21-25-7-5-4-6-8-25)33(47)44-23-36(22-40-27-11-17-49-18-12-27)13-15-37(16-14-36,35(44)41-29)42-32(46)34(48)43(2)3/h4-10,19,27,40H,11-18,20-23H2,1-3H3,(H,39,45)(H,42,46)
InChIKeyXWZGXTKNVOBDNV-UHFFFAOYSA-N
XLogP2.94
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.80
LogP ≤ 52.94
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]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-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]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (CID 71109881) is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-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]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-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]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is Cc1cc(CNC(=O)c2nc3n(c(=O)c2OCc2ccccc2)CC2(CNC4CCOCC4)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F.
What is the InChIKey of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
The InChIKey is XWZGXTKNVOBDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN6O6/c1-24-19-26(9-10-28(24)38)20-39-31(45)29-30(50-21-25-7-5-4-6-8-25)33(47)44-23-36(22-40-27-11-17-49-18-12-27)13-15-37(16-14-36,35(44)41-29)42-32(46)34(48)43(2)3/h4-10,19,27,40H,11-18,20-23H2,1-3H3,(H,39,45)(H,42,46).
What are the key properties of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide has a molecular weight of 688.80 g/mol, XLogP of 2.94, 10 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]-9-[(oxan-4-ylamino)methyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 71109881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).