[6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate

C25H27F2N5O6 — CID 75577427

About [6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate

[6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate (PubChem CID 75577427) has the molecular formula C25H27F2N5O6 and a molecular weight of 531.52 g/mol. Its IUPAC name is [6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate.

Molecular Properties

• Compound Name: [6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate
• PubChem CID: 75577427
• Molecular Formula: C25H27F2N5O6
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.19
• IUPAC Name: [6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate
• SMILES: CNCC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)CC1N(CC3CCCN31)C2=O
• InChI: InChI=1S/C25H27F2N5O6/c1-28-9-20(33)37-13-38-23-21-25(36)32-10-16-3-2-6-31(16)19(32)12-30(21)11-17(22(23)34)24(35)29-8-14-4-5-15(26)7-18(14)27/h4-5,7,11,16,19,28H,2-3,6,8-10,12-13H2,1H3,(H,29,35)
• InChIKey: JKAHJNQUQJLUCX-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate?

The IUPAC name of [6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate (CID 75577427) is [6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate.

What is the SMILES notation for [6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate?

The canonical SMILES for [6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate is CNCC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)CC1N(CC3CCCN31)C2=O.

What is the InChIKey of [6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate?

The InChIKey is JKAHJNQUQJLUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O6/c1-28-9-20(33)37-13-38-23-21-25(36)32-10-16-3-2-6-31(16)19(32)12-30(21)11-17(22(23)34)24(35)29-8-14-4-5-15(26)7-18(14)27/h4-5,7,11,16,19,28H,2-3,6,8-10,12-13H2,1H3,(H,29,35).

What are the key properties of [6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate?

[6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate has a molecular weight of 531.52 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl 2-(methylamino)acetate is sourced from PubChem (CID 75577427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).