5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one

C34H46F3N7O3 — CID 169100813

About 5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one

5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one (PubChem CID 169100813) has the molecular formula C34H46F3N7O3 and a molecular weight of 657.78 g/mol. Its IUPAC name is 5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one.

Molecular Properties

• Compound Name: 5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one
• PubChem CID: 169100813
• Molecular Formula: C34H46F3N7O3
• Molecular Weight: 657.78 g/mol
• Exact Mass: 657.36
• IUPAC Name: 5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c2nn(CC(C)(C)O)c(=O)n32)[C@@H](CN2CC(F)(F)C[C@H]2C)CN1
• InChI: InChI=1S/C34H46F3N7O3/c1-21-15-40(26(14-38-21)16-41-20-34(36,37)13-22(41)2)17-28(45)42-18-32(3,4)29-27(42)12-24(11-23-7-9-25(35)10-8-23)30-39-43(19-33(5,6)47)31(46)44(29)30/h7-10,12,21-22,26,38,47H,11,13-20H2,1-6H3/t21-,22-,26-/m1/s1
• InChIKey: SHFBCRRQUVOGFA-XLGIIRLISA-N
• XLogP: 3.01
• TPSA: 98.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.78
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one?

The IUPAC name of 5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one (CID 169100813) is 5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one.

What is the SMILES notation for 5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one?

The canonical SMILES for 5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c2nn(CC(C)(C)O)c(=O)n32)[C@@H](CN2CC(F)(F)C[C@H]2C)CN1.

What is the InChIKey of 5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one?

The InChIKey is SHFBCRRQUVOGFA-XLGIIRLISA-N. The full InChI is InChI=1S/C34H46F3N7O3/c1-21-15-40(26(14-38-21)16-41-20-34(36,37)13-22(41)2)17-28(45)42-18-32(3,4)29-27(42)12-24(11-23-7-9-25(35)10-8-23)30-39-43(19-33(5,6)47)31(46)44(29)30/h7-10,12,21-22,26,38,47H,11,13-20H2,1-6H3/t21-,22-,26-/m1/s1.

What are the key properties of 5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one?

5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one has a molecular weight of 657.78 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one is sourced from PubChem (CID 169100813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).