N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide

C32H34ClFN4O6 — CID 164515023

About N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide

N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 164515023) has the molecular formula C32H34ClFN4O6 and a molecular weight of 625.10 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
• PubChem CID: 164515023
• Molecular Formula: C32H34ClFN4O6
• Molecular Weight: 625.10 g/mol
• Exact Mass: 624.22
• IUPAC Name: N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-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)c1CN[C@@H]1COC[C@@H]1O
• InChI: InChI=1S/C32H34ClFN4O6/c1-17-19(7-6-10-25(17)36-30(40)23-14-37(2)32(42)38(3)31(23)41)21-9-5-8-20(29(21)33)18-11-24(34)22(28(12-18)43-4)13-35-26-15-44-16-27(26)39/h5-12,23,26-27,35,39H,13-16H2,1-4H3,(H,36,40)/t23?,26-,27+/m1/s1
• InChIKey: ZPQCUWKCSBJSFM-VNCAGCHFSA-N
• XLogP: 4.06
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.10
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
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-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide (CID 164515023) is N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-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)c1CN[C@@H]1COC[C@@H]1O.

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

The InChIKey is ZPQCUWKCSBJSFM-VNCAGCHFSA-N. The full InChI is InChI=1S/C32H34ClFN4O6/c1-17-19(7-6-10-25(17)36-30(40)23-14-37(2)32(42)38(3)31(23)41)21-9-5-8-20(29(21)33)18-11-24(34)22(28(12-18)43-4)13-35-26-15-44-16-27(26)39/h5-12,23,26-27,35,39H,13-16H2,1-4H3,(H,36,40)/t23?,26-,27+/m1/s1.

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

N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 625.10 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 164515023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).