3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite

C18H19FIN3O2 — CID 170125003

IUPAC3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite
SMILESC=C/C(=C\NC)c1nc(CCCOI)cn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C18H19FIN3O2/c1-3-13(11-21-2)17-18(24)23(16-8-6-14(19)7-9-16)12-15(22-17)5-4-10-25-20/h3,6-9,11-12,21H,1,4-5,10H2,2H3/b13-11+
InChIKeyWODXJWBXVIVXCV-ACCUITESSA-N
MW455.27 g/mol
LogP3.42
Rot. Bonds8

About 3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite

3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite (PubChem CID 170125003) has the molecular formula C18H19FIN3O2 and a molecular weight of 455.27 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite
PubChem CID170125003
Molecular FormulaC18H19FIN3O2
Molecular Weight455.27 g/mol
Exact Mass455.05
IUPAC Name3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite
SMILESC=C/C(=C\NC)c1nc(CCCOI)cn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C18H19FIN3O2/c1-3-13(11-21-2)17-18(24)23(16-8-6-14(19)7-9-16)12-15(22-17)5-4-10-25-20/h3,6-9,11-12,21H,1,4-5,10H2,2H3/b13-11+
InChIKeyWODXJWBXVIVXCV-ACCUITESSA-N
XLogP3.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.27
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146251830
tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251848
ethyl 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242982
methyl 4-(4-fluorophenyl)-3-oxopyrazine-2-carboxylate
CID 170694441
3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 146243049
1-(4-fluorophenyl)-N-(3-methoxypropyl)imidazole-4-carboxamide
CID 100816395
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-2-oxo-3-piperazin-1-ylpyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146243000
2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide
CID 136720751
3-[1-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 117167745
tert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol
CID 131737819
2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101644
8-(4-fluorophenyl)-N-(1-methoxypropan-2-yl)-4-oxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3-carboxamide
CID 16861258

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite?
The IUPAC name of 3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite (CID 170125003) is 3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite?
The canonical SMILES for 3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite is C=C/C(=C\NC)c1nc(CCCOI)cn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite?
The InChIKey is WODXJWBXVIVXCV-ACCUITESSA-N. The full InChI is InChI=1S/C18H19FIN3O2/c1-3-13(11-21-2)17-18(24)23(16-8-6-14(19)7-9-16)12-15(22-17)5-4-10-25-20/h3,6-9,11-12,21H,1,4-5,10H2,2H3/b13-11+.
What are the key properties of 3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite?
3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite has a molecular weight of 455.27 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-6-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]-5-oxopyrazin-2-yl]propyl hypoiodite is sourced from PubChem (CID 170125003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).