5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C27H34FN3O3 — CID 161146446

About 5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 161146446) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 161146446
• Molecular Formula: C27H34FN3O3
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.26
• IUPAC Name: 5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(OC4CCCCCC4NCC45CC(F)(C4)C5)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H34FN3O3/c1-17-7-10-22(24(32)30-17)31-12-18-11-19(8-9-20(18)25(31)33)34-23-6-4-2-3-5-21(23)29-16-26-13-27(28,14-26)15-26/h8-9,11,21-23,29H,1-7,10,12-16H2,(H,30,32)
• InChIKey: UOCPTSHHILREQP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 161146446) is 5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(OC4CCCCCC4NCC45CC(F)(C4)C5)ccc3C2=O)C(=O)N1.

What is the InChIKey of 5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is UOCPTSHHILREQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-17-7-10-22(24(32)30-17)31-12-18-11-19(8-9-20(18)25(31)33)34-23-6-4-2-3-5-21(23)29-16-26-13-27(28,14-26)15-26/h8-9,11,21-23,29H,1-7,10,12-16H2,(H,30,32).

What are the key properties of 5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 467.59 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 161146446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).