3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H25FN4O3 — CID 167735791

IUPAC3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC[C@@]1(F)CC[C@H](NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C20H25FN4O3/c21-20(11-22)6-5-14(8-20)23-9-12-1-2-15-13(7-12)10-25(19(15)28)16-3-4-17(26)24-18(16)27/h1-2,7,14,16,23H,3-6,8-11,22H2,(H,24,26,27)/t14-,16?,20+/m0/s1
InChIKeyDMGMVCFZEDMCHY-MEYYYXTJSA-N
MW388.44 g/mol
LogP0.76
Rot. Bonds5

About 3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167735791) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is 3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167735791
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC[C@@]1(F)CC[C@H](NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C20H25FN4O3/c21-20(11-22)6-5-14(8-20)23-9-12-1-2-15-13(7-12)10-25(19(15)28)16-3-4-17(26)24-18(16)27/h1-2,7,14,16,23H,3-6,8-11,22H2,(H,24,26,27)/t14-,16?,20+/m0/s1
InChIKeyDMGMVCFZEDMCHY-MEYYYXTJSA-N
XLogP0.76
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 50.76
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-[[[4-(aminomethyl)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716001
3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960401
3-[6-[[[(3aS,6aR)-5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717696
3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727638
3-[6-[(7-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716145
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[6-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733939
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724830
trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile
CID 168960682
3-[6-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167735791) is 3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC[C@@]1(F)CC[C@H](NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DMGMVCFZEDMCHY-MEYYYXTJSA-N. The full InChI is InChI=1S/C20H25FN4O3/c21-20(11-22)6-5-14(8-20)23-9-12-1-2-15-13(7-12)10-25(19(15)28)16-3-4-17(26)24-18(16)27/h1-2,7,14,16,23H,3-6,8-11,22H2,(H,24,26,27)/t14-,16?,20+/m0/s1.
What are the key properties of 3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 388.44 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167735791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).