methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate

C19H14FN7O3 — CID 146327986

About methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate

methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate (PubChem CID 146327986) has the molecular formula C19H14FN7O3 and a molecular weight of 407.37 g/mol. Its IUPAC name is methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate.

Molecular Properties

• Compound Name: methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate
• PubChem CID: 146327986
• Molecular Formula: C19H14FN7O3
• Molecular Weight: 407.37 g/mol
• Exact Mass: 407.11
• IUPAC Name: methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate
• SMILES: COC(=O)C(c1cccc(F)c1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
• InChI: InChI=1S/C19H14FN7O3/c1-29-18(28)14(10-4-2-5-11(20)8-10)26-17-12(9-22-26)16-23-15(13-6-3-7-30-13)25-27(16)19(21)24-17/h2-9,14H,1H3,(H2,21,24)
• InChIKey: ISIQRWJIHLTKKX-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 126.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.37
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate?

The IUPAC name of methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate (CID 146327986) is methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate.

What is the SMILES notation for methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate?

The canonical SMILES for methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate is COC(=O)C(c1cccc(F)c1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.

What is the InChIKey of methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate?

The InChIKey is ISIQRWJIHLTKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN7O3/c1-29-18(28)14(10-4-2-5-11(20)8-10)26-17-12(9-22-26)16-23-15(13-6-3-7-30-13)25-27(16)19(21)24-17/h2-9,14H,1H3,(H2,21,24).

What are the key properties of methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate?

methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate has a molecular weight of 407.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate is sourced from PubChem (CID 146327986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).