[3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

C21H24F2N6O5 — CID 146027221

IUPAC[3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESCC(CO)C(O)ON=C1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cc2F)C1
InChIInChI=1S/C21H24F2N6O5/c1-11(9-30)19(31)34-28-14-7-29(8-14)18-16(22)5-13(6-26-18)15-4-2-3-12(17(15)23)10-33-21(32)27-20(24)25/h2-6,11,19,30-31H,7-10H2,1H3,(H4,24,25,27,32)
InChIKeyUOOQYAODAWTUKT-UHFFFAOYSA-N
MW478.46 g/mol
LogP1.08
Rot. Bonds8

About [3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

[3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146027221) has the molecular formula C21H24F2N6O5 and a molecular weight of 478.46 g/mol. Its IUPAC name is [3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146027221
Molecular FormulaC21H24F2N6O5
Molecular Weight478.46 g/mol
Exact Mass478.18
IUPAC Name[3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESCC(CO)C(O)ON=C1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cc2F)C1
InChIInChI=1S/C21H24F2N6O5/c1-11(9-30)19(31)34-28-14-7-29(8-14)18-16(22)5-13(6-26-18)15-4-2-3-12(17(15)23)10-33-21(32)27-20(24)25/h2-6,11,19,30-31H,7-10H2,1H3,(H4,24,25,27,32)
InChIKeyUOOQYAODAWTUKT-UHFFFAOYSA-N
XLogP1.08
TPSA168.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (CID 146027221) is [3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is CC(CO)C(O)ON=C1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cc2F)C1.
What is the InChIKey of [3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is UOOQYAODAWTUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O5/c1-11(9-30)19(31)34-28-14-7-29(8-14)18-16(22)5-13(6-26-18)15-4-2-3-12(17(15)23)10-33-21(32)27-20(24)25/h2-6,11,19,30-31H,7-10H2,1H3,(H4,24,25,27,32).
What are the key properties of [3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
[3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 478.46 g/mol, XLogP of 1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146027221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).