2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal

C28H34FN3O6 — CID 145071027

IUPAC2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal
SMILESC=CCCC(O)(C=O)N1Cc2c(NC(O)(O)c3cccc(CN4CC(C)OC(C)C4)c3F)cccc2C1=O
InChIInChI=1S/C28H34FN3O6/c1-4-5-12-27(35,17-33)32-16-22-21(26(32)34)9-7-11-24(22)30-28(36,37)23-10-6-8-20(25(23)29)15-31-13-18(2)38-19(3)14-31/h4,6-11,17-19,30,35-37H,1,5,12-16H2,2-3H3
InChIKeyFSWDAOWJSLUDDS-UHFFFAOYSA-N
MW527.59 g/mol
LogP2.45
Rot. Bonds10

About 2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal

2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal (PubChem CID 145071027) has the molecular formula C28H34FN3O6 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal.

Molecular Properties

Compound Name2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal
PubChem CID145071027
Molecular FormulaC28H34FN3O6
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal
SMILESC=CCCC(O)(C=O)N1Cc2c(NC(O)(O)c3cccc(CN4CC(C)OC(C)C4)c3F)cccc2C1=O
InChIInChI=1S/C28H34FN3O6/c1-4-5-12-27(35,17-33)32-16-22-21(26(32)34)9-7-11-24(22)30-28(36,37)23-10-6-8-20(25(23)29)15-31-13-18(2)38-19(3)14-31/h4,6-11,17-19,30,35-37H,1,5,12-16H2,2-3H3
InChIKeyFSWDAOWJSLUDDS-UHFFFAOYSA-N
XLogP2.45
TPSA122.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal?
The IUPAC name of 2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal (CID 145071027) is 2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal.
What is the SMILES notation for 2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal?
The canonical SMILES for 2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal is C=CCCC(O)(C=O)N1Cc2c(NC(O)(O)c3cccc(CN4CC(C)OC(C)C4)c3F)cccc2C1=O.
What is the InChIKey of 2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal?
The InChIKey is FSWDAOWJSLUDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O6/c1-4-5-12-27(35,17-33)32-16-22-21(26(32)34)9-7-11-24(22)30-28(36,37)23-10-6-8-20(25(23)29)15-31-13-18(2)38-19(3)14-31/h4,6-11,17-19,30,35-37H,1,5,12-16H2,2-3H3.
What are the key properties of 2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal?
2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal has a molecular weight of 527.59 g/mol, XLogP of 2.45, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-3-oxo-1H-isoindol-2-yl]-2-hydroxyhex-5-enal is sourced from PubChem (CID 145071027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).