N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide

C30H32FN5O5 — CID 164514926

About N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide

N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 164514926) has the molecular formula C30H32FN5O5 and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide
• PubChem CID: 164514926
• Molecular Formula: C30H32FN5O5
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.24
• IUPAC Name: N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)C4CNC(=O)N(C)C4=O)c3C)c2C)cc(F)c1CNCC(N)=O
• InChI: InChI=1S/C30H32FN5O5/c1-16-19(18-11-24(31)22(26(12-18)41-4)13-33-15-27(32)37)7-5-8-20(16)21-9-6-10-25(17(21)2)35-28(38)23-14-34-30(40)36(3)29(23)39/h5-12,23,33H,13-15H2,1-4H3,(H2,32,37)(H,34,40)(H,35,38)
• InChIKey: SEORXDHGTIPJAS-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide (CID 164514926) is N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4CNC(=O)N(C)C4=O)c3C)c2C)cc(F)c1CNCC(N)=O.

What is the InChIKey of N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide?

The InChIKey is SEORXDHGTIPJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O5/c1-16-19(18-11-24(31)22(26(12-18)41-4)13-33-15-27(32)37)7-5-8-20(16)21-9-6-10-25(17(21)2)35-28(38)23-14-34-30(40)36(3)29(23)39/h5-12,23,33H,13-15H2,1-4H3,(H2,32,37)(H,34,40)(H,35,38).

What are the key properties of N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide?

N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 561.61 g/mol, XLogP of 3.10, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 164514926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).