azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane

C37H41FN4O10 — CID 163928721

IUPACazetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane
SMILESC.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)C1.O=C1CCC(N2C(=O)c3ccc(N4CC(CO)C4)cc3C2=O)C(=O)C1.OCC1CNC1
InChIInChI=1S/C18H18N2O5.C14H10FNO4.C4H9NO.CH4/c21-9-10-7-19(8-10)11-1-3-13-14(5-11)18(25)20(17(13)24)15-4-2-12(22)6-16(15)23;15-7-1-3-9-10(5-7)14(20)16(13(9)19)11-4-2-8(17)6-12(11)18;6-3-4-1-5-2-4;/h1,3,5,10,15,21H,2,4,6-9H2;1,3,5,11H,2,4,6H2;4-6H,1-3H2;1H4
InChIKeyRGUSZQZYDXXVIH-UHFFFAOYSA-N
MW720.75 g/mol
LogP1.35
Rot. Bonds5

About azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane

azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane (PubChem CID 163928721) has the molecular formula C37H41FN4O10 and a molecular weight of 720.75 g/mol. Its IUPAC name is azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane.

Molecular Properties

Compound Nameazetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane
PubChem CID163928721
Molecular FormulaC37H41FN4O10
Molecular Weight720.75 g/mol
Exact Mass720.28
IUPAC Nameazetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane
SMILESC.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)C1.O=C1CCC(N2C(=O)c3ccc(N4CC(CO)C4)cc3C2=O)C(=O)C1.OCC1CNC1
InChIInChI=1S/C18H18N2O5.C14H10FNO4.C4H9NO.CH4/c21-9-10-7-19(8-10)11-1-3-13-14(5-11)18(25)20(17(13)24)15-4-2-12(22)6-16(15)23;15-7-1-3-9-10(5-7)14(20)16(13(9)19)11-4-2-8(17)6-12(11)18;6-3-4-1-5-2-4;/h1,3,5,10,15,21H,2,4,6-9H2;1,3,5,11H,2,4,6H2;4-6H,1-3H2;1H4
InChIKeyRGUSZQZYDXXVIH-UHFFFAOYSA-N
XLogP1.35
TPSA198.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.75
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione
CID 159313667
2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione
CID 161197448
2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
CID 146485030
2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]isoindole-1,3-dione
CID 156866954
2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 166682059
2-(2,6-dioxopiperidin-3-yl)-5-[2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]isoindole-1,3-dione
CID 167091176
5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 161470371
2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]acetic acid
CID 165371024
5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170739397
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
CID 156709683
3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]propanal
CID 168740492
2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
CID 161120785

Frequently Asked Questions

What is the IUPAC name of azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane?
The IUPAC name of azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane (CID 163928721) is azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane.
What is the SMILES notation for azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane?
The canonical SMILES for azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane is C.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)C1.O=C1CCC(N2C(=O)c3ccc(N4CC(CO)C4)cc3C2=O)C(=O)C1.OCC1CNC1.
What is the InChIKey of azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane?
The InChIKey is RGUSZQZYDXXVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5.C14H10FNO4.C4H9NO.CH4/c21-9-10-7-19(8-10)11-1-3-13-14(5-11)18(25)20(17(13)24)15-4-2-12(22)6-16(15)23;15-7-1-3-9-10(5-7)14(20)16(13(9)19)11-4-2-8(17)6-12(11)18;6-3-4-1-5-2-4;/h1,3,5,10,15,21H,2,4,6-9H2;1,3,5,11H,2,4,6H2;4-6H,1-3H2;1H4.
What are the key properties of azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane?
azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane has a molecular weight of 720.75 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane is sourced from PubChem (CID 163928721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).