1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

C30H37FN6O4 — CID 166573096

About 1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (PubChem CID 166573096) has the molecular formula C30H37FN6O4 and a molecular weight of 564.66 g/mol. Its IUPAC name is 1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
• PubChem CID: 166573096
• Molecular Formula: C30H37FN6O4
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.29
• IUPAC Name: 1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
• SMILES: Cc1c(F)ccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCN(C(=O)CO)CC4)c4c3C[C@H]3C[C@@H]43)C3(CC3)C2)c1C
• InChI: InChI=1S/C30H37FN6O4/c1-18-19(2)23(4-3-22(18)31)35-11-12-36(30(17-35)5-6-30)25(39)15-37-24-14-20-13-21(20)27(24)28(32-37)29(41)34-9-7-33(8-10-34)26(40)16-38/h3-4,20-21,38H,5-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: TUKFRHBHRODIRG-NHCUHLMSSA-N
• XLogP: 1.46
• TPSA: 102.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?

The IUPAC name of 1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (CID 166573096) is 1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.

What is the SMILES notation for 1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?

The canonical SMILES for 1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is Cc1c(F)ccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCN(C(=O)CO)CC4)c4c3C[C@H]3C[C@@H]43)C3(CC3)C2)c1C.

What is the InChIKey of 1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?

The InChIKey is TUKFRHBHRODIRG-NHCUHLMSSA-N. The full InChI is InChI=1S/C30H37FN6O4/c1-18-19(2)23(4-3-22(18)31)35-11-12-36(30(17-35)5-6-30)25(39)15-37-24-14-20-13-21(20)27(24)28(32-37)29(41)34-9-7-33(8-10-34)26(40)16-38/h3-4,20-21,38H,5-17H2,1-2H3/t20-,21-/m1/s1.

What are the key properties of 1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?

1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone has a molecular weight of 564.66 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(4-fluoro-2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is sourced from PubChem (CID 166573096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).