[2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate

C18H20FN5O3 — CID 159996993

IUPAC[2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2ccc(N3CCOCC3)nn2)c1F
InChIInChI=1S/C18H20FN5O3/c19-18-12(11-27-17(25)10-15(20)21)2-1-3-13(18)14-4-5-16(23-22-14)24-6-8-26-9-7-24/h1-5H,6-11H2,(H3,20,21)
InChIKeyOXDVJLNPKDMEMA-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.49
Rot. Bonds6

About [2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 159996993) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is [2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID159996993
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Name[2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2ccc(N3CCOCC3)nn2)c1F
InChIInChI=1S/C18H20FN5O3/c19-18-12(11-27-17(25)10-15(20)21)2-1-3-13(18)14-4-5-16(23-22-14)24-6-8-26-9-7-24/h1-5H,6-11H2,(H3,20,21)
InChIKeyOXDVJLNPKDMEMA-UHFFFAOYSA-N
XLogP1.49
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159616821
[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162018073
[2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 157280624
[2-fluoro-3-[5-fluoro-6-[3-(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160816987
[3-(4-benzoylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 159200848
[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160918446
2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride
CID 159101833
[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 147394998
[2-fluoro-3-(4-propylsulfonylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 157069337
methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 158739868
[3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 147482518
2-(4-fluorophenyl)-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]acetamide
CID 7422439

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate (CID 159996993) is [2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(-c2ccc(N3CCOCC3)nn2)c1F.
What is the InChIKey of [2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is OXDVJLNPKDMEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3/c19-18-12(11-27-17(25)10-15(20)21)2-1-3-13(18)14-4-5-16(23-22-14)24-6-8-26-9-7-24/h1-5H,6-11H2,(H3,20,21).
What are the key properties of [2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 373.39 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 159996993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).