ethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate

C18H17FN4O6S — CID 143869771

IUPACethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate
SMILESCCOC(=O)/C(N)=N/C(=O)c1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2
InChIInChI=1S/C18H17FN4O6S/c1-2-28-18(25)15(20)22-16(24)11-9-14-17(21-10-11)29-8-7-23(14)30(26,27)13-5-3-12(19)4-6-13/h3-6,9-10H,2,7-8H2,1H3,(H2,20,22,24)
InChIKeyZGRQIZWOBIVVGF-UHFFFAOYSA-N
MW436.42 g/mol
LogP0.87
Rot. Bonds4

About ethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate

ethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate (PubChem CID 143869771) has the molecular formula C18H17FN4O6S and a molecular weight of 436.42 g/mol. Its IUPAC name is ethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate.

Molecular Properties

Compound Nameethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate
PubChem CID143869771
Molecular FormulaC18H17FN4O6S
Molecular Weight436.42 g/mol
Exact Mass436.09
IUPAC Nameethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate
SMILESCCOC(=O)/C(N)=N/C(=O)c1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2
InChIInChI=1S/C18H17FN4O6S/c1-2-28-18(25)15(20)22-16(24)11-9-14-17(21-10-11)29-8-7-23(14)30(26,27)13-5-3-12(19)4-6-13/h3-6,9-10H,2,7-8H2,1H3,(H2,20,22,24)
InChIKeyZGRQIZWOBIVVGF-UHFFFAOYSA-N
XLogP0.87
TPSA141.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 50.87
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate?
The IUPAC name of ethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate (CID 143869771) is ethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate.
What is the SMILES notation for ethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate?
The canonical SMILES for ethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate is CCOC(=O)/C(N)=N/C(=O)c1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2.
What is the InChIKey of ethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate?
The InChIKey is ZGRQIZWOBIVVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O6S/c1-2-28-18(25)15(20)22-16(24)11-9-14-17(21-10-11)29-8-7-23(14)30(26,27)13-5-3-12(19)4-6-13/h3-6,9-10H,2,7-8H2,1H3,(H2,20,22,24).
What are the key properties of ethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate?
ethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate has a molecular weight of 436.42 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-[1-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonyl]iminoacetate is sourced from PubChem (CID 143869771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).