[2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate

C39H38F4N6O8 — CID 146567263

About [2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate

[2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 146567263) has the molecular formula C39H38F4N6O8 and a molecular weight of 794.76 g/mol. Its IUPAC name is [2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 146567263
• Molecular Formula: C39H38F4N6O8
• Molecular Weight: 794.76 g/mol
• Exact Mass: 794.27
• IUPAC Name: [2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate
• SMILES: Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C39H38F4N6O8/c1-21-15-23(48-13-14-55-19-30(48)39(41,42)43)17-26(40)31(21)33(50)46-27(35(52)56-20-57-36(53)38(2,3)4)16-22-8-9-28(32-24(22)7-6-11-45-32)49-34(51)25-10-12-44-18-29(25)47(5)37(49)54/h6-12,15,17-18,27,30H,13-14,16,19-20H2,1-5H3,(H,46,50)/t27?,30-/m1/s1
• InChIKey: OCJXQONRNHYJKM-DINWUYGQSA-N
• XLogP: 4.28
• TPSA: 163.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.76
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate (CID 146567263) is [2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OCOC(=O)C(C)(C)C.

What is the InChIKey of [2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is OCJXQONRNHYJKM-DINWUYGQSA-N. The full InChI is InChI=1S/C39H38F4N6O8/c1-21-15-23(48-13-14-55-19-30(48)39(41,42)43)17-26(40)31(21)33(50)46-27(35(52)56-20-57-36(53)38(2,3)4)16-22-8-9-28(32-24(22)7-6-11-45-32)49-34(51)25-10-12-44-18-29(25)47(5)37(49)54/h6-12,15,17-18,27,30H,13-14,16,19-20H2,1-5H3,(H,46,50)/t27?,30-/m1/s1.

What are the key properties of [2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate?

[2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 794.76 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 146567263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).