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

C33H37FN4O6 — CID 164514863

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

N-[3-[3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 164514863) has the molecular formula C33H37FN4O6 and a molecular weight of 604.68 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide
• PubChem CID: 164514863
• Molecular Formula: C33H37FN4O6
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.27
• IUPAC Name: N-[3-[3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-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)c1CN[C@@H]1CCOC[C@@H]1O
• InChI: InChI=1S/C33H37FN4O6/c1-18-21(20-13-26(34)24(30(14-20)43-4)15-35-28-11-12-44-17-29(28)39)7-5-8-22(18)23-9-6-10-27(19(23)2)37-31(40)25-16-36-33(42)38(3)32(25)41/h5-10,13-14,25,28-29,35,39H,11-12,15-17H2,1-4H3,(H,36,42)(H,37,40)/t25?,28-,29+/m1/s1
• InChIKey: ICXXZZJDTGPDPV-AQBKHMEKSA-N
• XLogP: 3.76
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-[3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide (CID 164514863) is N-[3-[3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-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-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-[3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-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)c1CN[C@@H]1CCOC[C@@H]1O.

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

The InChIKey is ICXXZZJDTGPDPV-AQBKHMEKSA-N. The full InChI is InChI=1S/C33H37FN4O6/c1-18-21(20-13-26(34)24(30(14-20)43-4)15-35-28-11-12-44-17-29(28)39)7-5-8-22(18)23-9-6-10-27(19(23)2)37-31(40)25-16-36-33(42)38(3)32(25)41/h5-10,13-14,25,28-29,35,39H,11-12,15-17H2,1-4H3,(H,36,42)(H,37,40)/t25?,28-,29+/m1/s1.

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

N-[3-[3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 604.68 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 164514863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).