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

C30H31ClFN5O5 — CID 164514974

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

N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 164514974) has the molecular formula C30H31ClFN5O5 and a molecular weight of 596.06 g/mol. Its IUPAC name is N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]-2-methylphenyl]-1,3-dimethyl-2,4-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-chlorophenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
• PubChem CID: 164514974
• Molecular Formula: C30H31ClFN5O5
• Molecular Weight: 596.06 g/mol
• Exact Mass: 595.20
• IUPAC Name: N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(C)C(=O)N(C)C4=O)c3C)c2Cl)cc(F)c1CNCC(N)=O
• InChI: InChI=1S/C30H31ClFN5O5/c1-16-18(7-6-10-24(16)35-28(39)22-15-36(2)30(41)37(3)29(22)40)20-9-5-8-19(27(20)31)17-11-23(32)21(25(12-17)42-4)13-34-14-26(33)38/h5-12,22,34H,13-15H2,1-4H3,(H2,33,38)(H,35,39)
• InChIKey: OOUTYEDNFLKIKD-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 134.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.06
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
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-chlorophenyl]-2-methylphenyl]-1,3-dimethyl-2,4-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-chlorophenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide (CID 164514974) is N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]-2-methylphenyl]-1,3-dimethyl-2,4-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-chlorophenyl]-2-methylphenyl]-1,3-dimethyl-2,4-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-chlorophenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(C)C(=O)N(C)C4=O)c3C)c2Cl)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-chlorophenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?

The InChIKey is OOUTYEDNFLKIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O5/c1-16-18(7-6-10-24(16)35-28(39)22-15-36(2)30(41)37(3)29(22)40)20-9-5-8-19(27(20)31)17-11-23(32)21(25(12-17)42-4)13-34-14-26(33)38/h5-12,22,34H,13-15H2,1-4H3,(H2,33,38)(H,35,39).

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

N-[3-[3-[4-[[(2-amino-2-oxoethyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-chlorophenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 596.06 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 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-chlorophenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 164514974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).