3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

About 3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171723136) has the molecular formula C28H38FN5O4 and a molecular weight of 527.64 g/mol. Its IUPAC name is 3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	171723136
Molecular Formula	C28H38FN5O4
Molecular Weight	527.64 g/mol
Exact Mass	527.29
IUPAC Name	3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	C[C@@H]1CN(C2CC(OC3CCNCC3)C2)CCN1c1ccc2c(c1F)[C@@H](C)N(C1CCC(=O)NC1=O)C2=O
InChI	InChI=1S/C28H38FN5O4/c1-16-15-32(18-13-20(14-18)38-19-7-9-30-10-8-19)11-12-33(16)22-4-3-21-25(26(22)29)17(2)34(28(21)37)23-5-6-24(35)31-27(23)36/h3-4,16-20,23,30H,5-15H2,1-2H3,(H,31,35,36)/t16-,17-,18?,20?,23?/m1/s1
InChIKey	OVUUYSVGRDJUKB-QKCDQKDYSA-N
XLogP	1.96
TPSA	94.22 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171723136) is 3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1CN(C2CC(OC3CCNCC3)C2)CCN1c1ccc2c(c1F)[C@@H](C)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is OVUUYSVGRDJUKB-QKCDQKDYSA-N. The full InChI is InChI=1S/C28H38FN5O4/c1-16-15-32(18-13-20(14-18)38-19-7-9-30-10-8-19)11-12-33(16)22-4-3-21-25(26(22)29)17(2)34(28(21)37)23-5-6-24(35)31-27(23)36/h3-4,16-20,23,30H,5-15H2,1-2H3,(H,31,35,36)/t16-,17-,18?,20?,23?/m1/s1.

What are the key properties of 3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 527.64 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-7-fluoro-1-methyl-6-[(2R)-2-methyl-4-(3-piperidin-4-yloxycyclobutyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171723136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).