N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide

C17H22FN3O5S — CID 90289763

IUPACN-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@]3(CCOC3)C(N)=N2)c1
InChIInChI=1S/C17H22FN3O5S/c1-16(10-27(23,24)17(15(19)21-16)5-6-26-9-17)12-7-11(3-4-13(12)18)20-14(22)8-25-2/h3-4,7H,5-6,8-10H2,1-2H3,(H2,19,21)(H,20,22)/t16-,17-/m0/s1
InChIKeyVVNWAJXLGUIYTQ-IRXDYDNUSA-N
MW399.44 g/mol
LogP0.57
Rot. Bonds4

About N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide

N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide (PubChem CID 90289763) has the molecular formula C17H22FN3O5S and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide
PubChem CID90289763
Molecular FormulaC17H22FN3O5S
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC NameN-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@]3(CCOC3)C(N)=N2)c1
InChIInChI=1S/C17H22FN3O5S/c1-16(10-27(23,24)17(15(19)21-16)5-6-26-9-17)12-7-11(3-4-13(12)18)20-14(22)8-25-2/h3-4,7H,5-6,8-10H2,1-2H3,(H2,19,21)(H,20,22)/t16-,17-/m0/s1
InChIKeyVVNWAJXLGUIYTQ-IRXDYDNUSA-N
XLogP0.57
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide?
The IUPAC name of N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide (CID 90289763) is N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@]3(CCOC3)C(N)=N2)c1.
What is the InChIKey of N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide?
The InChIKey is VVNWAJXLGUIYTQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H22FN3O5S/c1-16(10-27(23,24)17(15(19)21-16)5-6-26-9-17)12-7-11(3-4-13(12)18)20-14(22)8-25-2/h3-4,7H,5-6,8-10H2,1-2H3,(H2,19,21)(H,20,22)/t16-,17-/m0/s1.
What are the key properties of N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide?
N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide has a molecular weight of 399.44 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-methoxyacetamide is sourced from PubChem (CID 90289763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).