1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone

C32H44FN7O4S — CID 176773700

About 1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone

1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 176773700) has the molecular formula C32H44FN7O4S and a molecular weight of 641.81 g/mol. Its IUPAC name is 1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 176773700
• Molecular Formula: C32H44FN7O4S
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.32
• IUPAC Name: 1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c2nc(CS(C)(=O)=O)nn32)[C@@H](CN2CCOC[C@H]2C)CN1
• InChI: InChI=1S/C32H44FN7O4S/c1-21-15-38(26(14-34-21)16-37-10-11-44-18-22(37)2)17-29(41)39-20-32(3,4)30-27(39)13-24(12-23-6-8-25(33)9-7-23)31-35-28(36-40(30)31)19-45(5,42)43/h6-9,13,21-22,26,34H,10-12,14-20H2,1-5H3/t21-,22-,26-/m1/s1
• InChIKey: MUGLDJYZHBCADT-XLGIIRLISA-N
• XLogP: 2.01
• TPSA: 112.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone (CID 176773700) is 1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c2nc(CS(C)(=O)=O)nn32)[C@@H](CN2CCOC[C@H]2C)CN1.

What is the InChIKey of 1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?

The InChIKey is MUGLDJYZHBCADT-XLGIIRLISA-N. The full InChI is InChI=1S/C32H44FN7O4S/c1-21-15-38(26(14-34-21)16-37-10-11-44-18-22(37)2)17-29(41)39-20-32(3,4)30-27(39)13-24(12-23-6-8-25(33)9-7-23)31-35-28(36-40(30)31)19-45(5,42)43/h6-9,13,21-22,26,34H,10-12,14-20H2,1-5H3/t21-,22-,26-/m1/s1.

What are the key properties of 1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?

1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 641.81 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 176773700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).