2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid

C25H26F2N8O3 — CID 146512041

About 2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid

2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid (PubChem CID 146512041) has the molecular formula C25H26F2N8O3 and a molecular weight of 524.53 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid
• PubChem CID: 146512041
• Molecular Formula: C25H26F2N8O3
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.21
• IUPAC Name: 2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid
• SMILES: CN(C)CCN(Cn1nc2c3c(cc(F)cc3c1=O)N[C@H](c1ccc(F)cc1)[C@H]2c1ncnn1C)C(=O)O
• InChI: InChI=1S/C25H26F2N8O3/c1-32(2)8-9-34(25(37)38)13-35-24(36)17-10-16(27)11-18-19(17)22(31-35)20(23-28-12-29-33(23)3)21(30-18)14-4-6-15(26)7-5-14/h4-7,10-12,20-21,30H,8-9,13H2,1-3H3,(H,37,38)/t20-,21-/m1/s1
• InChIKey: SWCFOYHXXUREEL-NHCUHLMSSA-N
• XLogP: 2.60
• TPSA: 121.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid?

The IUPAC name of 2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid (CID 146512041) is 2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid.

What is the SMILES notation for 2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid?

The canonical SMILES for 2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid is CN(C)CCN(Cn1nc2c3c(cc(F)cc3c1=O)N[C@H](c1ccc(F)cc1)[C@H]2c1ncnn1C)C(=O)O.

What is the InChIKey of 2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid?

The InChIKey is SWCFOYHXXUREEL-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H26F2N8O3/c1-32(2)8-9-34(25(37)38)13-35-24(36)17-10-16(27)11-18-19(17)22(31-35)20(23-28-12-29-33(23)3)21(30-18)14-4-6-15(26)7-5-14/h4-7,10-12,20-21,30H,8-9,13H2,1-3H3,(H,37,38)/t20-,21-/m1/s1.

What are the key properties of 2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid?

2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid has a molecular weight of 524.53 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid is sourced from PubChem (CID 146512041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).