ethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane

C57H73F2N7O14 — CID 145070766

IUPACethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane
SMILESCC.CC.CCC.O=C1CCC(N2C(=O)c3cccc(OCc4cccc(CN5CCOCC5)c4F)c3C2(O)O)C(=O)N1.O=C1CCC(O)(N2C(=O)c3cccc(NCc4cccc(CN5CCOCC5)c4F)c3C2(O)O)C(=O)N1
InChIInChI=1S/C25H27FN4O7.C25H26FN3O7.C3H8.2C2H6/c26-21-15(3-1-4-16(21)14-29-9-11-37-12-10-29)13-27-18-6-2-5-17-20(18)25(35,36)30(22(17)32)24(34)8-7-19(31)28-23(24)33;26-22-15(13-28-9-11-35-12-10-28)3-1-4-16(22)14-36-19-6-2-5-17-21(19)25(33,34)29(24(17)32)18-7-8-20(30)27-23(18)31;1-3-2;2*1-2/h1-6,27,34-36H,7-14H2,(H,28,31,33);1-6,18,33-34H,7-14H2,(H,27,30,31);3H2,1-2H3;2*1-2H3
InChIKeyJOJIGZMFEDZHRL-UHFFFAOYSA-N
MW1118.24 g/mol
LogP4.01
Rot. Bonds12

About ethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane

ethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane (PubChem CID 145070766) has the molecular formula C57H73F2N7O14 and a molecular weight of 1118.24 g/mol. Its IUPAC name is ethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane.

Molecular Properties

Compound Nameethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane
PubChem CID145070766
Molecular FormulaC57H73F2N7O14
Molecular Weight1118.24 g/mol
Exact Mass1117.52
IUPAC Nameethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane
SMILESCC.CC.CCC.O=C1CCC(N2C(=O)c3cccc(OCc4cccc(CN5CCOCC5)c4F)c3C2(O)O)C(=O)N1.O=C1CCC(O)(N2C(=O)c3cccc(NCc4cccc(CN5CCOCC5)c4F)c3C2(O)O)C(=O)N1
InChIInChI=1S/C25H27FN4O7.C25H26FN3O7.C3H8.2C2H6/c26-21-15(3-1-4-16(21)14-29-9-11-37-12-10-29)13-27-18-6-2-5-17-20(18)25(35,36)30(22(17)32)24(34)8-7-19(31)28-23(24)33;26-22-15(13-28-9-11-35-12-10-28)3-1-4-16(22)14-36-19-6-2-5-17-21(19)25(33,34)29(24(17)32)18-7-8-20(30)27-23(18)31;1-3-2;2*1-2/h1-6,27,34-36H,7-14H2,(H,28,31,33);1-6,18,33-34H,7-14H2,(H,27,30,31);3H2,1-2H3;2*1-2H3
InChIKeyJOJIGZMFEDZHRL-UHFFFAOYSA-N
XLogP4.01
TPSA280.31 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.24
LogP ≤ 54.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane?
The IUPAC name of ethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane (CID 145070766) is ethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane.
What is the SMILES notation for ethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane?
The canonical SMILES for ethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane is CC.CC.CCC.O=C1CCC(N2C(=O)c3cccc(OCc4cccc(CN5CCOCC5)c4F)c3C2(O)O)C(=O)N1.O=C1CCC(O)(N2C(=O)c3cccc(NCc4cccc(CN5CCOCC5)c4F)c3C2(O)O)C(=O)N1.
What is the InChIKey of ethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane?
The InChIKey is JOJIGZMFEDZHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O7.C25H26FN3O7.C3H8.2C2H6/c26-21-15(3-1-4-16(21)14-29-9-11-37-12-10-29)13-27-18-6-2-5-17-20(18)25(35,36)30(22(17)32)24(34)8-7-19(31)28-23(24)33;26-22-15(13-28-9-11-35-12-10-28)3-1-4-16(22)14-36-19-6-2-5-17-21(19)25(33,34)29(24(17)32)18-7-8-20(30)27-23(18)31;1-3-2;2*1-2/h1-6,27,34-36H,7-14H2,(H,28,31,33);1-6,18,33-34H,7-14H2,(H,27,30,31);3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane?
ethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane has a molecular weight of 1118.24 g/mol, XLogP of 4.01, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione;propane is sourced from PubChem (CID 145070766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).