N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide

C32H34FN5O5 — CID 164514879

About N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide

N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 164514879) has the molecular formula C32H34FN5O5 and a molecular weight of 587.65 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide
• PubChem CID: 164514879
• Molecular Formula: C32H34FN5O5
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.25
• IUPAC Name: N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-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]1CCNC1=O
• InChI: InChI=1S/C32H34FN5O5/c1-17-20(19-13-25(33)23(28(14-19)43-4)15-35-27-11-12-34-30(27)40)7-5-8-21(17)22-9-6-10-26(18(22)2)37-29(39)24-16-36-32(42)38(3)31(24)41/h5-10,13-14,24,27,35H,11-12,15-16H2,1-4H3,(H,34,40)(H,36,42)(H,37,39)/t24?,27-/m0/s1
• InChIKey: ZLQOEBDFXDTLGR-WKDCXCOVSA-N
• XLogP: 3.50
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	3.50
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-[3-fluoro-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide (CID 164514879) is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-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-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-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]1CCNC1=O.

What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide?

The InChIKey is ZLQOEBDFXDTLGR-WKDCXCOVSA-N. The full InChI is InChI=1S/C32H34FN5O5/c1-17-20(19-13-25(33)23(28(14-19)43-4)15-35-27-11-12-34-30(27)40)7-5-8-21(17)22-9-6-10-26(18(22)2)37-29(39)24-16-36-32(42)38(3)31(24)41/h5-10,13-14,24,27,35H,11-12,15-16H2,1-4H3,(H,34,40)(H,36,42)(H,37,39)/t24?,27-/m0/s1.

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

N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 587.65 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 164514879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).