3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile

C35H36FN5O3 — CID 170194171

About 3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile

3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile (PubChem CID 170194171) has the molecular formula C35H36FN5O3 and a molecular weight of 593.70 g/mol. Its IUPAC name is 3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile
• PubChem CID: 170194171
• Molecular Formula: C35H36FN5O3
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.28
• IUPAC Name: 3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile
• SMILES: C=C1CC[C@H](N2Cc3c(OCc4ccc(C(C)(C)N5CCN(c6ccc(C#N)cc6F)CC5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C35H36FN5O3/c1-23-7-13-31(33(42)38-23)41-21-28-27(34(41)43)5-4-6-32(28)44-22-24-8-11-26(12-9-24)35(2,3)40-17-15-39(16-18-40)30-14-10-25(20-37)19-29(30)36/h4-6,8-12,14,19,31H,1,7,13,15-18,21-22H2,2-3H3,(H,38,42)/t31-/m0/s1
• InChIKey: TXPVCVWWZNPHJW-HKBQPEDESA-N
• XLogP: 5.08
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile?

The IUPAC name of 3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile (CID 170194171) is 3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile is C=C1CC[C@H](N2Cc3c(OCc4ccc(C(C)(C)N5CCN(c6ccc(C#N)cc6F)CC5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile?

The InChIKey is TXPVCVWWZNPHJW-HKBQPEDESA-N. The full InChI is InChI=1S/C35H36FN5O3/c1-23-7-13-31(33(42)38-23)41-21-28-27(34(41)43)5-4-6-32(28)44-22-24-8-11-26(12-9-24)35(2,3)40-17-15-39(16-18-40)30-14-10-25(20-37)19-29(30)36/h4-6,8-12,14,19,31H,1,7,13,15-18,21-22H2,2-3H3,(H,38,42)/t31-/m0/s1.

What are the key properties of 3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile?

3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile has a molecular weight of 593.70 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 170194171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).