(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide

C18H15F2N3O — CID 167546364

IUPAC(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide
SMILESNC(=O)/C=C/C1=NCc2ccc(NCc3cc(F)cc(F)c3)cc21
InChIInChI=1S/C18H15F2N3O/c19-13-5-11(6-14(20)7-13)9-22-15-2-1-12-10-23-17(16(12)8-15)3-4-18(21)24/h1-8,22H,9-10H2,(H2,21,24)/b4-3+
InChIKeyBVOKYAOTKGTIHR-ONEGZZNKSA-N
MW327.33 g/mol
LogP2.92
Rot. Bonds5

About (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide

(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide (PubChem CID 167546364) has the molecular formula C18H15F2N3O and a molecular weight of 327.33 g/mol. Its IUPAC name is (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide
PubChem CID167546364
Molecular FormulaC18H15F2N3O
Molecular Weight327.33 g/mol
Exact Mass327.12
IUPAC Name(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide
SMILESNC(=O)/C=C/C1=NCc2ccc(NCc3cc(F)cc(F)c3)cc21
InChIInChI=1S/C18H15F2N3O/c19-13-5-11(6-14(20)7-13)9-22-15-2-1-12-10-23-17(16(12)8-15)3-4-18(21)24/h1-8,22H,9-10H2,(H2,21,24)/b4-3+
InChIKeyBVOKYAOTKGTIHR-ONEGZZNKSA-N
XLogP2.92
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

US11364246, Example 4.2
CID 155375912
(E)-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 137656305
2-Acetylamino-9-(p-fluorophenylimino)fluorene
CID 224075
(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide
CID 21341389
(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide
CID 21341390
N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetamide
CID 67419615
4-fluoro-N-[3-[2-[4-(5-fluoro-7H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-methylphenyl]benzamide
CID 69952622
4-fluoro-N-[3-[2-[4-(5-fluoro-7H-indol-3-yl)-1,2,3,6-tetrahydropyridin-2-yl]ethyl]-4-methylphenyl]benzamide
CID 69952623
N-[3-[2-[4-(5-fluoro-7H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-methylphenyl]acetamide
CID 69953209
N-[3-[2-[4-(5-fluoro-7H-indol-3-yl)-1,2,3,6-tetrahydropyridin-2-yl]ethyl]-4-methylphenyl]acetamide
CID 69953211
(E)-N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70082351
N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70082354

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide?
The IUPAC name of (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide (CID 167546364) is (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide is NC(=O)/C=C/C1=NCc2ccc(NCc3cc(F)cc(F)c3)cc21.
What is the InChIKey of (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide?
The InChIKey is BVOKYAOTKGTIHR-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H15F2N3O/c19-13-5-11(6-14(20)7-13)9-22-15-2-1-12-10-23-17(16(12)8-15)3-4-18(21)24/h1-8,22H,9-10H2,(H2,21,24)/b4-3+.
What are the key properties of (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide?
(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide has a molecular weight of 327.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide is sourced from PubChem (CID 167546364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).