1-[8-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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

C30H40FN7O3 — CID 176773638

About 1-[8-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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 176773638) has the molecular formula C30H40FN7O3 and a molecular weight of 565.69 g/mol. Its IUPAC name is 1-[8-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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: 176773638
• Molecular Formula: C30H40FN7O3
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.32
• IUPAC Name: 1-[8-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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([C@@H](O)c2ccc(F)cc2)c2ncnn32)[C@@H](CN2CCOC[C@H]2C)CN1
• InChI: InChI=1S/C30H40FN7O3/c1-19-13-36(23(12-32-19)14-35-9-10-41-16-20(35)2)15-26(39)37-17-30(3,4)28-25(37)11-24(29-33-18-34-38(28)29)27(40)21-5-7-22(31)8-6-21/h5-8,11,18-20,23,27,32,40H,9-10,12-17H2,1-4H3/t19-,20-,23-,27+/m1/s1
• InChIKey: KXIGOJWKHDWVEU-QDUXBBHCSA-N
• XLogP: 1.96
• TPSA: 98.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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 176773638) is 1-[8-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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([C@@H](O)c2ccc(F)cc2)c2ncnn32)[C@@H](CN2CCOC[C@H]2C)CN1.

What is the InChIKey of 1-[8-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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 KXIGOJWKHDWVEU-QDUXBBHCSA-N. The full InChI is InChI=1S/C30H40FN7O3/c1-19-13-36(23(12-32-19)14-35-9-10-41-16-20(35)2)15-26(39)37-17-30(3,4)28-25(37)11-24(29-33-18-34-38(28)29)27(40)21-5-7-22(31)8-6-21/h5-8,11,18-20,23,27,32,40H,9-10,12-17H2,1-4H3/t19-,20-,23-,27+/m1/s1.

What are the key properties of 1-[8-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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 565.69 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-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 176773638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).