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

C27H35FN4O4 — CID 166077348

IUPAC3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(C4CCN(C5CC(OC6CCNCC6)C5)CC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C27H35FN4O4/c28-25-20(1-2-21-22(25)15-32(27(21)35)23-3-4-24(33)30-26(23)34)16-7-11-31(12-8-16)17-13-19(14-17)36-18-5-9-29-10-6-18/h1-2,16-19,23,29H,3-15H2,(H,30,33,34)
InChIKeyAYAWYZQNOPNHGQ-UHFFFAOYSA-N
MW498.60 g/mol
LogP2.07
Rot. Bonds5

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

3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166077348) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is 3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166077348
Molecular FormulaC27H35FN4O4
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC Name3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(C4CCN(C5CC(OC6CCNCC6)C5)CC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C27H35FN4O4/c28-25-20(1-2-21-22(25)15-32(27(21)35)23-3-4-24(33)30-26(23)34)16-7-11-31(12-8-16)17-13-19(14-17)36-18-5-9-29-10-6-18/h1-2,16-19,23,29H,3-15H2,(H,30,33,34)
InChIKeyAYAWYZQNOPNHGQ-UHFFFAOYSA-N
XLogP2.07
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[6-[(4R)-3,3-dimethyl-1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166077406
3-[7-fluoro-4-methyl-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166077371
3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171530161
3-[6-(4-cyclohexyloxypiperidin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171641390
(3R)-3-(3-oxo-7-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 175756568
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
3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716275
3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171641747
3-[3-oxo-7-(4-piperidin-4-ylpiperidin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171491722
3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165137576

Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166077348) is 3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(C4CCN(C5CC(OC6CCNCC6)C5)CC4)c3F)C2=O)C(=O)N1.
What is the InChIKey of 3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AYAWYZQNOPNHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O4/c28-25-20(1-2-21-22(25)15-32(27(21)35)23-3-4-24(33)30-26(23)34)16-7-11-31(12-8-16)17-13-19(14-17)36-18-5-9-29-10-6-18/h1-2,16-19,23,29H,3-15H2,(H,30,33,34).
What are the key properties of 3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 498.60 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166077348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).