3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C26H25FN4O2S — CID 176674680

IUPAC3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CC(c5ccnc6cc(F)ccc56)C4)ccc3C2S)C(=O)N1
InChIInChI=1S/C26H25FN4O2S/c27-18-2-4-21-19(7-8-28-22(21)10-18)17-12-30(13-17)11-15-1-3-20-16(9-15)14-31(26(20)34)23-5-6-24(32)29-25(23)33/h1-4,7-10,17,23,26,34H,5-6,11-14H2,(H,29,32,33)
InChIKeyYKGLCLWMHSBZKC-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.52
Rot. Bonds4

About 3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674680) has the molecular formula C26H25FN4O2S and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID176674680
Molecular FormulaC26H25FN4O2S
Molecular Weight476.58 g/mol
Exact Mass476.17
IUPAC Name3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CC(c5ccnc6cc(F)ccc56)C4)ccc3C2S)C(=O)N1
InChIInChI=1S/C26H25FN4O2S/c27-18-2-4-21-19(7-8-28-22(21)10-18)17-12-30(13-17)11-15-1-3-20-16(9-15)14-31(26(20)34)23-5-6-24(32)29-25(23)33/h1-4,7-10,17,23,26,34H,5-6,11-14H2,(H,29,32,33)
InChIKeyYKGLCLWMHSBZKC-UHFFFAOYSA-N
XLogP3.52
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-[[4-(3,4-difluoro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674884
3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674763
3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674822
3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674891
3-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674445
3-[5-[[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674801
3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674559
3-[5-[[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674566
3-[1-sulfanyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674688
3-[5-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674706
3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674370
3-[5-(piperidin-4-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674069

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674680) is 3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CC(c5ccnc6cc(F)ccc56)C4)ccc3C2S)C(=O)N1.
What is the InChIKey of 3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YKGLCLWMHSBZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2S/c27-18-2-4-21-19(7-8-28-22(21)10-18)17-12-30(13-17)11-15-1-3-20-16(9-15)14-31(26(20)34)23-5-6-24(32)29-25(23)33/h1-4,7-10,17,23,26,34H,5-6,11-14H2,(H,29,32,33).
What are the key properties of 3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 476.58 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).