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

C34H49FN8O3 — CID 176773779

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

11-(2-amino-2-methylpropyl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one (PubChem CID 176773779) has the molecular formula C34H49FN8O3 and a molecular weight of 636.82 g/mol. Its IUPAC name is 11-(2-amino-2-methylpropyl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one.

Molecular Properties

• Compound Name: 11-(2-amino-2-methylpropyl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one
• PubChem CID: 176773779
• Molecular Formula: C34H49FN8O3
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.39
• IUPAC Name: 11-(2-amino-2-methylpropyl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-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)N)c(=O)n32)[C@@H](CN2CCOC[C@H]2C)CN1
• InChI: InChI=1S/C34H49FN8O3/c1-22-16-40(27(15-37-22)17-39-11-12-46-19-23(39)2)18-29(44)41-20-33(3,4)30-28(41)14-25(13-24-7-9-26(35)10-8-24)31-38-42(21-34(5,6)36)32(45)43(30)31/h7-10,14,22-23,27,37H,11-13,15-21,36H2,1-6H3/t22-,23-,27-/m1/s1
• InChIKey: OQAKUDOCEYEONI-AZSVPQILSA-N
• XLogP: 1.97
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 11-(2-amino-2-methylpropyl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one (CID 176773779) is 11-(2-amino-2-methylpropyl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one.

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

The canonical SMILES for 11-(2-amino-2-methylpropyl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-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)N)c(=O)n32)[C@@H](CN2CCOC[C@H]2C)CN1.

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

The InChIKey is OQAKUDOCEYEONI-AZSVPQILSA-N. The full InChI is InChI=1S/C34H49FN8O3/c1-22-16-40(27(15-37-22)17-39-11-12-46-19-23(39)2)18-29(44)41-20-33(3,4)30-28(41)14-25(13-24-7-9-26(35)10-8-24)31-38-42(21-34(5,6)36)32(45)43(30)31/h7-10,14,22-23,27,37H,11-13,15-21,36H2,1-6H3/t22-,23-,27-/m1/s1.

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

11-(2-amino-2-methylpropyl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one has a molecular weight of 636.82 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-amino-2-methylpropyl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one is sourced from PubChem (CID 176773779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).