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

C29H36FN5O3 — CID 166572798

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

1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(3S,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (PubChem CID 166572798) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(3S,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(3S,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
• PubChem CID: 166572798
• Molecular Formula: C29H36FN5O3
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.28
• IUPAC Name: 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(3S,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
• SMILES: Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CC[C@H](O)[C@@H](F)C4)c4c3C[C@H]3C[C@@H]43)C3(CC3)C2)c1C
• InChI: InChI=1S/C29H36FN5O3/c1-17-4-3-5-22(18(17)2)33-10-11-34(29(16-33)7-8-29)25(37)15-35-23-13-19-12-20(19)26(23)27(31-35)28(38)32-9-6-24(36)21(30)14-32/h3-5,19-21,24,36H,6-16H2,1-2H3/t19-,20-,21+,24+/m1/s1
• InChIKey: PRYITNQYQAFFTB-YOEKFXIASA-N
• XLogP: 2.59
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(3S,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (CID 166572798) is 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(3S,4S)-3-fluoro-4-hydroxypiperidine-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-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(3S,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?

The canonical SMILES for 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(3S,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CC[C@H](O)[C@@H](F)C4)c4c3C[C@H]3C[C@@H]43)C3(CC3)C2)c1C.

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

The InChIKey is PRYITNQYQAFFTB-YOEKFXIASA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-17-4-3-5-22(18(17)2)33-10-11-34(29(16-33)7-8-29)25(37)15-35-23-13-19-12-20(19)26(23)27(31-35)28(38)32-9-6-24(36)21(30)14-32/h3-5,19-21,24,36H,6-16H2,1-2H3/t19-,20-,21+,24+/m1/s1.

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

1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(3S,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone has a molecular weight of 521.64 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(3S,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is sourced from PubChem (CID 166572798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).