4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C27H35F2N3O3 — CID 170208793

About 4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 170208793) has the molecular formula C27H35F2N3O3 and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 170208793
• Molecular Formula: C27H35F2N3O3
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.26
• IUPAC Name: 4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3c(ccc(C[C@H]4OCCC[C@@H]4NC4CCC(C)(F)CC4)c3F)C2=O)C(=O)N1
• InChI: InChI=1S/C27H35F2N3O3/c1-16-5-8-22(25(33)30-16)32-15-20-19(26(32)34)7-6-17(24(20)28)14-23-21(4-3-13-35-23)31-18-9-11-27(2,29)12-10-18/h6-7,18,21-23,31H,1,3-5,8-15H2,2H3,(H,30,33)/t18?,21-,22?,23+,27?/m0/s1
• InChIKey: HXYPQGFWAHBOBS-LYNZFKRWSA-N
• XLogP: 3.92
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 170208793) is 4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(ccc(C[C@H]4OCCC[C@@H]4NC4CCC(C)(F)CC4)c3F)C2=O)C(=O)N1.

What is the InChIKey of 4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is HXYPQGFWAHBOBS-LYNZFKRWSA-N. The full InChI is InChI=1S/C27H35F2N3O3/c1-16-5-8-22(25(33)30-16)32-15-20-19(26(32)34)7-6-17(24(20)28)14-23-21(4-3-13-35-23)31-18-9-11-27(2,29)12-10-18/h6-7,18,21-23,31H,1,3-5,8-15H2,2H3,(H,30,33)/t18?,21-,22?,23+,27?/m0/s1.

What are the key properties of 4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 487.59 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170208793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).