2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one

C17H15FN2O3 — CID 24774206

IUPAC2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(/N=C/c1ccc(F)cc1)C2
InChIInChI=1S/C17H15FN2O3/c1-22-14-8-5-12-10-20(17(21)15(12)16(14)23-2)19-9-11-3-6-13(18)7-4-11/h3-9H,10H2,1-2H3/b19-9+
InChIKeyDMRFPWDNTUZOJO-DJKKODMXSA-N
MW314.32 g/mol
LogP2.83
Rot. Bonds4

About 2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one

2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one (PubChem CID 24774206) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one
PubChem CID24774206
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(/N=C/c1ccc(F)cc1)C2
InChIInChI=1S/C17H15FN2O3/c1-22-14-8-5-12-10-20(17(21)15(12)16(14)23-2)19-9-11-3-6-13(18)7-4-11/h3-9H,10H2,1-2H3/b19-9+
InChIKeyDMRFPWDNTUZOJO-DJKKODMXSA-N
XLogP2.83
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methylideneamino]-6,7-dihydroxy-3H-isoindol-1-one
CID 69018354
2-(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)-6,7-dimethoxy-3H-isoindol-1-one
CID 24773797
2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
CID 68964004
6,7-dimethoxy-2-propyl-3H-isoindol-1-one
CID 86014063
2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
CID 68963763
6,7-dimethoxy-2,3-dihydroinden-1-one
CID 15292475
3-(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342225
6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one
CID 17129254
2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
CID 25197263
2-(2,3-dihydro-1H-inden-1-yl)-6,7-dimethoxy-3H-isoindol-1-one
CID 68963485
2-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]isoindole-1,3-dione
CID 8973003
6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one
CID 68967237

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one (CID 24774206) is 2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one is COc1ccc2c(c1OC)C(=O)N(/N=C/c1ccc(F)cc1)C2.
What is the InChIKey of 2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one?
The InChIKey is DMRFPWDNTUZOJO-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-22-14-8-5-12-10-20(17(21)15(12)16(14)23-2)19-9-11-3-6-13(18)7-4-11/h3-9H,10H2,1-2H3/b19-9+.
What are the key properties of 2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one?
2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one has a molecular weight of 314.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 24774206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).