ethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine

C25H31FN4O4 — CID 145070484

IUPACethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine
SMILESC=C1CCC(O)(N2Cc3c(NCc4cccc(C=O)c4F)cccc3C2=O)C(=O)N1.CC.CN
InChIInChI=1S/C22H20FN3O4.C2H6.CH5N/c1-13-8-9-22(30,21(29)25-13)26-11-17-16(20(26)28)6-3-7-18(17)24-10-14-4-2-5-15(12-27)19(14)23;2*1-2/h2-7,12,24,30H,1,8-11H2,(H,25,29);1-2H3;2H2,1H3
InChIKeyWAIKZRSJLKJNPE-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.92
Rot. Bonds5

About ethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine

ethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine (PubChem CID 145070484) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is ethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine.

Molecular Properties

Compound Nameethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine
PubChem CID145070484
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Nameethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine
SMILESC=C1CCC(O)(N2Cc3c(NCc4cccc(C=O)c4F)cccc3C2=O)C(=O)N1.CC.CN
InChIInChI=1S/C22H20FN3O4.C2H6.CH5N/c1-13-8-9-22(30,21(29)25-13)26-11-17-16(20(26)28)6-3-7-18(17)24-10-14-4-2-5-15(12-27)19(14)23;2*1-2/h2-7,12,24,30H,1,8-11H2,(H,25,29);1-2H3;2H2,1H3
InChIKeyWAIKZRSJLKJNPE-UHFFFAOYSA-N
XLogP2.92
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine with MolForge

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Related Compounds

2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile
CID 130389158
(3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
CID 166797671
3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane
CID 142374556
3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
CID 145070666
4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid
CID 145069992
3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
CID 145071039
3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314565
2-[7-[(3-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145070242
2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145069989
(3S)-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817618
(3R)-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817643
(3R)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817786

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine?
The IUPAC name of ethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine (CID 145070484) is ethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine.
What is the SMILES notation for ethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine?
The canonical SMILES for ethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine is C=C1CCC(O)(N2Cc3c(NCc4cccc(C=O)c4F)cccc3C2=O)C(=O)N1.CC.CN.
What is the InChIKey of ethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine?
The InChIKey is WAIKZRSJLKJNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4.C2H6.CH5N/c1-13-8-9-22(30,21(29)25-13)26-11-17-16(20(26)28)6-3-7-18(17)24-10-14-4-2-5-15(12-27)19(14)23;2*1-2/h2-7,12,24,30H,1,8-11H2,(H,25,29);1-2H3;2H2,1H3.
What are the key properties of ethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine?
ethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine has a molecular weight of 470.55 g/mol, XLogP of 2.92, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-3-[[[2-(3-hydroxy-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzaldehyde;methanamine is sourced from PubChem (CID 145070484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).