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

C26H32FN5O6 — CID 67960212

IUPACN-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
SMILESCOCC12CCC(NC(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n1C2
InChIInChI=1S/C26H32FN5O6/c1-15-11-16(5-6-17(15)27)12-28-20(34)18-19(33)22(36)32-13-25(14-38-4)7-9-26(10-8-25,24(32)29-18)30-21(35)23(37)31(2)3/h5-6,11,33H,7-10,12-14H2,1-4H3,(H,28,34)(H,30,35)
InChIKeyOMHHKWWAUIOTPZ-UHFFFAOYSA-N
MW529.57 g/mol
LogP0.95
Rot. Bonds6

About N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-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-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (PubChem CID 67960212) has the molecular formula C26H32FN5O6 and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-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-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
PubChem CID67960212
Molecular FormulaC26H32FN5O6
Molecular Weight529.57 g/mol
Exact Mass529.23
IUPAC NameN-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
SMILESCOCC12CCC(NC(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n1C2
InChIInChI=1S/C26H32FN5O6/c1-15-11-16(5-6-17(15)27)12-28-20(34)18-19(33)22(36)32-13-25(14-38-4)7-9-26(10-8-25,24(32)29-18)30-21(35)23(37)31(2)3/h5-6,11,33H,7-10,12-14H2,1-4H3,(H,28,34)(H,30,35)
InChIKeyOMHHKWWAUIOTPZ-UHFFFAOYSA-N
XLogP0.95
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 50.95
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-(methoxymethyl)-6-oxo-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]-5-hydroxy-9-(methoxymethyl)-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-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (CID 67960212) is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is COCC12CCC(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-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
The InChIKey is OMHHKWWAUIOTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O6/c1-15-11-16(5-6-17(15)27)12-28-20(34)18-19(33)22(36)32-13-25(14-38-4)7-9-26(10-8-25,24(32)29-18)30-21(35)23(37)31(2)3/h5-6,11,33H,7-10,12-14H2,1-4H3,(H,28,34)(H,30,35).
What are the key properties of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-(methoxymethyl)-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-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide has a molecular weight of 529.57 g/mol, XLogP of 0.95, 6 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-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 67960212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).