2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial

C27H31FN2O5 — CID 145070137

IUPAC2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
SMILESCC1CN(Cc2ccc(F)c(COc3cccc4c3CN(C(C=O)CCC=O)C4=O)c2)CC(C)O1
InChIInChI=1S/C27H31FN2O5/c1-18-12-29(13-19(2)35-18)14-20-8-9-25(28)21(11-20)17-34-26-7-3-6-23-24(26)15-30(27(23)33)22(16-32)5-4-10-31/h3,6-11,16,18-19,22H,4-5,12-15,17H2,1-2H3
InChIKeyDATYFFOBQKITDP-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.52
Rot. Bonds10

About 2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial

2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial (PubChem CID 145070137) has the molecular formula C27H31FN2O5 and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial.

Molecular Properties

Compound Name2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
PubChem CID145070137
Molecular FormulaC27H31FN2O5
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
SMILESCC1CN(Cc2ccc(F)c(COc3cccc4c3CN(C(C=O)CCC=O)C4=O)c2)CC(C)O1
InChIInChI=1S/C27H31FN2O5/c1-18-12-29(13-19(2)35-18)14-20-8-9-25(28)21(11-20)17-34-26-7-3-6-23-24(26)15-30(27(23)33)22(16-32)5-4-10-31/h3,6-11,16,18-19,22H,4-5,12-15,17H2,1-2H3
InChIKeyDATYFFOBQKITDP-UHFFFAOYSA-N
XLogP3.52
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 129236680
2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
CID 170444137
butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 175766265
2-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 129236667
3-deuterio-3-[7-[[5-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[5-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[5-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,3,4,4,5-pentadeuterio-5-[7-[dideuterio-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162139625
2-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130311984
3,3,4,4-tetradeuterio-5-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817906
2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 138526825
N-[2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide
CID 130389130
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759
2-[7-[(Z)-2-amino-3-[N-amino-4-[(3R)-oxolan-3-yl]oxyanilino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 166795127
tert-butyl (4S)-5-amino-4-deuterio-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 140817953

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial?
The IUPAC name of 2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial (CID 145070137) is 2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial.
What is the SMILES notation for 2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial?
The canonical SMILES for 2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial is CC1CN(Cc2ccc(F)c(COc3cccc4c3CN(C(C=O)CCC=O)C4=O)c2)CC(C)O1.
What is the InChIKey of 2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial?
The InChIKey is DATYFFOBQKITDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5/c1-18-12-29(13-19(2)35-18)14-20-8-9-25(28)21(11-20)17-34-26-7-3-6-23-24(26)15-30(27(23)33)22(16-32)5-4-10-31/h3,6-11,16,18-19,22H,4-5,12-15,17H2,1-2H3.
What are the key properties of 2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial?
2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial has a molecular weight of 482.55 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial is sourced from PubChem (CID 145070137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).