[2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

C20H23FN4O4 — CID 134819762

IUPAC[2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CC(Oc3ccc(COC)nc3)C2)c1F
InChIInChI=1S/C20H23FN4O4/c1-27-12-14-5-6-15(8-24-14)29-16-9-25(10-16)17-4-2-3-13(20(17)21)11-28-19(26)7-18(22)23/h2-6,8,16H,7,9-12H2,1H3,(H3,22,23)
InChIKeyIMABHUYSGDSTLN-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.00
Rot. Bonds9

About [2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 134819762) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is [2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID134819762
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Name[2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CC(Oc3ccc(COC)nc3)C2)c1F
InChIInChI=1S/C20H23FN4O4/c1-27-12-14-5-6-15(8-24-14)29-16-9-25(10-16)17-4-2-3-13(20(17)21)11-28-19(26)7-18(22)23/h2-6,8,16H,7,9-12H2,1H3,(H3,22,23)
InChIKeyIMABHUYSGDSTLN-UHFFFAOYSA-N
XLogP2.00
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.00
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-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 161293595
[2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 157087553
[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl N-methylcarbamate
CID 129045925
[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162018073
[2-fluoro-3-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162035222
[2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 149395774
[2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 158948301
[2-fluoro-3-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 146708648
[2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 157280624
[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 147394998
[2-fluoro-3-[5-fluoro-6-[3-(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160816987
[2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 147325830

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (CID 134819762) is [2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CC(Oc3ccc(COC)nc3)C2)c1F.
What is the InChIKey of [2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is IMABHUYSGDSTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-27-12-14-5-6-15(8-24-14)29-16-9-25(10-16)17-4-2-3-13(20(17)21)11-28-19(26)7-18(22)23/h2-6,8,16H,7,9-12H2,1H3,(H3,22,23).
What are the key properties of [2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 402.43 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 134819762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).