methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

C19H17FN2O4 — CID 18579314

About methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (PubChem CID 18579314) has the molecular formula C19H17FN2O4 and a molecular weight of 356.35 g/mol. Its IUPAC name is methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.

Molecular Properties

• Compound Name: methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
• PubChem CID: 18579314
• Molecular Formula: C19H17FN2O4
• Molecular Weight: 356.35 g/mol
• Exact Mass: 356.12
• IUPAC Name: methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)C1CC(C)(O2)N(c2cccc(F)c2)C(=O)N1
• InChI: InChI=1S/C19H17FN2O4/c1-19-10-15(14-8-11(17(23)25-2)6-7-16(14)26-19)21-18(24)22(19)13-5-3-4-12(20)9-13/h3-9,15H,10H2,1-2H3,(H,21,24)
• InChIKey: OSYVFYDGKVJNFV-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.35
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?

The IUPAC name of methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (CID 18579314) is methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.

What is the SMILES notation for methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?

The canonical SMILES for methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is COC(=O)c1ccc2c(c1)C1CC(C)(O2)N(c2cccc(F)c2)C(=O)N1.

What is the InChIKey of methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?

The InChIKey is OSYVFYDGKVJNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4/c1-19-10-15(14-8-11(17(23)25-2)6-7-16(14)26-19)21-18(24)22(19)13-5-3-4-12(20)9-13/h3-9,15H,10H2,1-2H3,(H,21,24).

What are the key properties of methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?

methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate has a molecular weight of 356.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is sourced from PubChem (CID 18579314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).