11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

C40H41BrF4N8O4 — CID 162060033

About 11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (PubChem CID 162060033) has the molecular formula C40H41BrF4N8O4 and a molecular weight of 853.72 g/mol. Its IUPAC name is 11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.

Molecular Properties

• Compound Name: 11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
• PubChem CID: 162060033
• Molecular Formula: C40H41BrF4N8O4
• Molecular Weight: 853.72 g/mol
• Exact Mass: 852.24
• IUPAC Name: 11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
• SMILES: CN1CCc2c(c3ccc(N)nc3n2C)C1=O.CN1CCc2c(c3ccc(Nc4ccc(OCCF)c(F)c4)nc3n2C)C1=O.FCCOc1ccc(Br)cc1F
• InChI: InChI=1S/C20H20F2N4O2.C12H14N4O.C8H7BrF2O/c1-25-9-7-15-18(20(25)27)13-4-6-17(24-19(13)26(15)2)23-12-3-5-16(14(22)11-12)28-10-8-21;1-15-6-5-8-10(12(15)17)7-3-4-9(13)14-11(7)16(8)2;9-6-1-2-8(7(11)5-6)12-4-3-10/h3-6,11H,7-10H2,1-2H3,(H,23,24);3-4H,5-6H2,1-2H3,(H2,13,14);1-2,5H,3-4H2
• InChIKey: YZSAGHUEDYMZEM-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 132.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.72
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?

The IUPAC name of 11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (CID 162060033) is 11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.

What is the SMILES notation for 11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?

The canonical SMILES for 11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is CN1CCc2c(c3ccc(N)nc3n2C)C1=O.CN1CCc2c(c3ccc(Nc4ccc(OCCF)c(F)c4)nc3n2C)C1=O.FCCOc1ccc(Br)cc1F.

What is the InChIKey of 11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?

The InChIKey is YZSAGHUEDYMZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2.C12H14N4O.C8H7BrF2O/c1-25-9-7-15-18(20(25)27)13-4-6-17(24-19(13)26(15)2)23-12-3-5-16(14(22)11-12)28-10-8-21;1-15-6-5-8-10(12(15)17)7-3-4-9(13)14-11(7)16(8)2;9-6-1-2-8(7(11)5-6)12-4-3-10/h3-6,11H,7-10H2,1-2H3,(H,23,24);3-4H,5-6H2,1-2H3,(H2,13,14);1-2,5H,3-4H2.

What are the key properties of 11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?

11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one has a molecular weight of 853.72 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-amino-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;4-bromo-2-fluoro-1-(2-fluoroethoxy)benzene;11-[3-fluoro-4-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is sourced from PubChem (CID 162060033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).