2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one

C26H22F3N3O3 — CID 171528497

IUPAC2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one
SMILESC/N=C/c1c(-c2cc(F)c(CN3Cc4cccc(F)c4C3=O)c(F)c2)ccc(C2(O)COC2)c1N
InChIInChI=1S/C26H22F3N3O3/c1-31-9-17-16(5-6-19(24(17)30)26(34)12-35-13-26)15-7-21(28)18(22(29)8-15)11-32-10-14-3-2-4-20(27)23(14)25(32)33/h2-9,34H,10-13,30H2,1H3/b31-9+
InChIKeyXNLQHJJLENXIDK-LODFRUGASA-N
MW481.47 g/mol
LogP3.78
Rot. Bonds5

About 2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one

2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one (PubChem CID 171528497) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one
PubChem CID171528497
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one
SMILESC/N=C/c1c(-c2cc(F)c(CN3Cc4cccc(F)c4C3=O)c(F)c2)ccc(C2(O)COC2)c1N
InChIInChI=1S/C26H22F3N3O3/c1-31-9-17-16(5-6-19(24(17)30)26(34)12-35-13-26)15-7-21(28)18(22(29)8-15)11-32-10-14-3-2-4-20(27)23(14)25(32)33/h2-9,34H,10-13,30H2,1H3/b31-9+
InChIKeyXNLQHJJLENXIDK-LODFRUGASA-N
XLogP3.78
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171528496
CID 166076857
CID 166076857
6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528367
1,1,1-trifluoro-N-[4-[(4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]methanesulfonamide
CID 169261201
6-hydroxy-7-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3H-isoindol-1-one
CID 89207078
3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 118376995
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-methyl-4H-pyrrolo[3,4-b]pyrrol-6-one
CID 146216705
CID 171528185
CID 171528185
2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 122648622
5-amino-1-[(2,6-difluorophenyl)methyl]-4-methylpyridin-2-one
CID 114930189
6-[[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171528087
6-[[4-[3-amino-2-hydrazinyl-5-(2-hydroxypropan-2-yl)phenyl]-2-fluoro-6-methylphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528448

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one?
The IUPAC name of 2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one (CID 171528497) is 2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one is C/N=C/c1c(-c2cc(F)c(CN3Cc4cccc(F)c4C3=O)c(F)c2)ccc(C2(O)COC2)c1N.
What is the InChIKey of 2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one?
The InChIKey is XNLQHJJLENXIDK-LODFRUGASA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-31-9-17-16(5-6-19(24(17)30)26(34)12-35-13-26)15-7-21(28)18(22(29)8-15)11-32-10-14-3-2-4-20(27)23(14)25(32)33/h2-9,34H,10-13,30H2,1H3/b31-9+.
What are the key properties of 2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one?
2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one has a molecular weight of 481.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 171528497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).