methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate

C20H20FN3O4 — CID 73254401

About methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate

methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate (PubChem CID 73254401) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate
• PubChem CID: 73254401
• Molecular Formula: C20H20FN3O4
• Molecular Weight: 385.40 g/mol
• Exact Mass: 385.14
• IUPAC Name: methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate
• SMILES: COC(=O)c1cc(NC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)ccc1F
• InChI: InChI=1S/C20H20FN3O4/c1-28-19(26)15-8-14(5-6-16(15)21)22-20(27)23-9-12-7-13(11-23)17-3-2-4-18(25)24(17)10-12/h2-6,8,12-13H,7,9-11H2,1H3,(H,22,27)
• InChIKey: WRFOOOLIKBSDQV-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.40
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate?

The IUPAC name of methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate (CID 73254401) is methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate.

What is the SMILES notation for methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate?

The canonical SMILES for methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate is COC(=O)c1cc(NC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)ccc1F.

What is the InChIKey of methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate?

The InChIKey is WRFOOOLIKBSDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-28-19(26)15-8-14(5-6-16(15)21)22-20(27)23-9-12-7-13(11-23)17-3-2-4-18(25)24(17)10-12/h2-6,8,12-13H,7,9-11H2,1H3,(H,22,27).

What are the key properties of methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate?

methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate has a molecular weight of 385.40 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate is sourced from PubChem (CID 73254401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).