3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

About 3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166921069) has the molecular formula C29H30FN3O3S and a molecular weight of 519.64 g/mol. Its IUPAC name is 3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	166921069
Molecular Formula	C29H30FN3O3S
Molecular Weight	519.64 g/mol
Exact Mass	519.20
IUPAC Name	3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	O=C1CCC(N2Cc3c(SCc4ccc(CNC56CC7CC5CC7C6)cc4F)cccc3C2=O)C(=O)N1
InChI	InChI=1S/C29H30FN3O3S/c30-23-8-16(13-31-29-11-18-9-20(29)10-19(18)12-29)4-5-17(23)15-37-25-3-1-2-21-22(25)14-33(28(21)36)24-6-7-26(34)32-27(24)35/h1-5,8,18-20,24,31H,6-7,9-15H2,(H,32,34,35)
InChIKey	QZGOALLXKZQDEH-UHFFFAOYSA-N
XLogP	4.16
TPSA	78.51 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166921069) is 3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4ccc(CNC56CC7CC5CC7C6)cc4F)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QZGOALLXKZQDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3S/c30-23-8-16(13-31-29-11-18-9-20(29)10-19(18)12-29)4-5-17(23)15-37-25-3-1-2-21-22(25)14-33(28(21)36)24-6-7-26(34)32-27(24)35/h1-5,8,18-20,24,31H,6-7,9-15H2,(H,32,34,35).

What are the key properties of 3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 519.64 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166921069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).