3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C19H23FN4O3 — CID 167721920

IUPAC3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNC4(CF)CCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H23FN4O3/c20-10-19(5-6-21-11-19)22-8-12-1-2-14-13(7-12)9-24(18(14)27)15-3-4-16(25)23-17(15)26/h1-2,7,15,21-22H,3-6,8-11H2,(H,23,25,26)
InChIKeyBHEVSJHLSWKDBZ-UHFFFAOYSA-N
MW374.42 g/mol
LogP0.24
Rot. Bonds5

About 3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167721920) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167721920
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNC4(CF)CCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H23FN4O3/c20-10-19(5-6-21-11-19)22-8-12-1-2-14-13(7-12)9-24(18(14)27)15-3-4-16(25)23-17(15)26/h1-2,7,15,21-22H,3-6,8-11H2,(H,23,25,26)
InChIKeyBHEVSJHLSWKDBZ-UHFFFAOYSA-N
XLogP0.24
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[[3-(methoxymethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726404
3-[5-[[[3-(methoxymethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714397
3-[3-oxo-6-[[[4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734852
3-[6-[[[1-(azetidin-3-ylmethyl)cyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731720
3-[5-[[(4-ethylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741296
3-[3-oxo-6-[[[3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733921
3-[6-[[(4,4-difluoro-3-methylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732466
3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739168
3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960696
3-[6-[[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724830
3-[6-[[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718776
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167721920) is 3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNC4(CF)CCNC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BHEVSJHLSWKDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3/c20-10-19(5-6-21-11-19)22-8-12-1-2-14-13(7-12)9-24(18(14)27)15-3-4-16(25)23-17(15)26/h1-2,7,15,21-22H,3-6,8-11H2,(H,23,25,26).
What are the key properties of 3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 374.42 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167721920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).