1-[8-[(4-fluorophenyl)methyl]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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

C32H43FN6O3 — CID 175927574

About 1-[8-[(4-fluorophenyl)methyl]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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 175927574) has the molecular formula C32H43FN6O3 and a molecular weight of 578.73 g/mol. Its IUPAC name is 1-[8-[(4-fluorophenyl)methyl]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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: 175927574
• Molecular Formula: C32H43FN6O3
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.34
• IUPAC Name: 1-[8-[(4-fluorophenyl)methyl]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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(CO)cn32)[C@@H](CN2CCOC[C@H]2C)CN1
• InChI: InChI=1S/C32H43FN6O3/c1-21-14-37(27(13-34-21)16-36-9-10-42-19-22(36)2)17-29(41)39-20-32(3,4)30-28(39)12-24(11-23-5-7-25(33)8-6-23)31-35-26(18-40)15-38(30)31/h5-8,12,15,21-22,27,34,40H,9-11,13-14,16-20H2,1-4H3/t21-,22-,27-/m1/s1
• InChIKey: DQVFCIINJNAUCD-VHFRWLAGSA-N
• XLogP: 2.56
• TPSA: 85.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(4-fluorophenyl)methyl]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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 175927574) is 1-[8-[(4-fluorophenyl)methyl]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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(CO)cn32)[C@@H](CN2CCOC[C@H]2C)CN1.

What is the InChIKey of 1-[8-[(4-fluorophenyl)methyl]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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 DQVFCIINJNAUCD-VHFRWLAGSA-N. The full InChI is InChI=1S/C32H43FN6O3/c1-21-14-37(27(13-34-21)16-36-9-10-42-19-22(36)2)17-29(41)39-20-32(3,4)30-28(39)12-24(11-23-5-7-25(33)8-6-23)31-35-26(18-40)15-38(30)31/h5-8,12,15,21-22,27,34,40H,9-11,13-14,16-20H2,1-4H3/t21-,22-,27-/m1/s1.

What are the key properties of 1-[8-[(4-fluorophenyl)methyl]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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 578.73 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(4-fluorophenyl)methyl]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[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 175927574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).