2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C22H24FN3O3 — CID 145070669

IUPAC2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESC=C1c2cccc(NCc3ccc(O)cc3F)c2CN1C(CCC=O)C(=O)NC
InChIInChI=1S/C22H24FN3O3/c1-14-17-5-3-6-20(25-12-15-8-9-16(28)11-19(15)23)18(17)13-26(14)21(7-4-10-27)22(29)24-2/h3,5-6,8-11,21,25,28H,1,4,7,12-13H2,2H3,(H,24,29)
InChIKeySIAVDCNIFNZBTE-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.02
Rot. Bonds8

About 2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 145070669) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID145070669
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESC=C1c2cccc(NCc3ccc(O)cc3F)c2CN1C(CCC=O)C(=O)NC
InChIInChI=1S/C22H24FN3O3/c1-14-17-5-3-6-20(25-12-15-8-9-16(28)11-19(15)23)18(17)13-26(14)21(7-4-10-27)22(29)24-2/h3,5-6,8-11,21,25,28H,1,4,7,12-13H2,2H3,(H,24,29)
InChIKeySIAVDCNIFNZBTE-UHFFFAOYSA-N
XLogP3.02
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145069989
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389120
2-[7-[(3-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145070242
2-[7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389143
2-(7-amino-3-oxo-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide;ethane
CID 144752994
ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145282147
2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 145070633
2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701150
2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide
CID 145070197
2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 176717984
2-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylhex-5-enamide
CID 170119033
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 130389182

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 145070669) is 2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is C=C1c2cccc(NCc3ccc(O)cc3F)c2CN1C(CCC=O)C(=O)NC.
What is the InChIKey of 2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is SIAVDCNIFNZBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-14-17-5-3-6-20(25-12-15-8-9-16(28)11-19(15)23)18(17)13-26(14)21(7-4-10-27)22(29)24-2/h3,5-6,8-11,21,25,28H,1,4,7,12-13H2,2H3,(H,24,29).
What are the key properties of 2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 397.45 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-fluoro-4-hydroxyphenyl)methylamino]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 145070669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).