3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C30H29FN4O5S — CID 67393420

IUPAC3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN1CCOc2cc(-c3ccc(OCF)cc3-c3csc(N(C)C(=O)C(CC(=O)O)Cc4ccccc4)n3)cnc21
InChIInChI=1S/C30H29FN4O5S/c1-34-10-11-39-26-13-21(16-32-28(26)34)23-9-8-22(40-18-31)15-24(23)25-17-41-30(33-25)35(2)29(38)20(14-27(36)37)12-19-6-4-3-5-7-19/h3-9,13,15-17,20H,10-12,14,18H2,1-2H3,(H,36,37)
InChIKeyQJGXYTJDNZMJSX-UHFFFAOYSA-N
MW576.65 g/mol
LogP5.30
Rot. Bonds10

About 3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67393420) has the molecular formula C30H29FN4O5S and a molecular weight of 576.65 g/mol. Its IUPAC name is 3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67393420
Molecular FormulaC30H29FN4O5S
Molecular Weight576.65 g/mol
Exact Mass576.18
IUPAC Name3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN1CCOc2cc(-c3ccc(OCF)cc3-c3csc(N(C)C(=O)C(CC(=O)O)Cc4ccccc4)n3)cnc21
InChIInChI=1S/C30H29FN4O5S/c1-34-10-11-39-26-13-21(16-32-28(26)34)23-9-8-22(40-18-31)15-24(23)25-17-41-30(33-25)35(2)29(38)20(14-27(36)37)12-19-6-4-3-5-7-19/h3-9,13,15-17,20H,10-12,14,18H2,1-2H3,(H,36,37)
InChIKeyQJGXYTJDNZMJSX-UHFFFAOYSA-N
XLogP5.30
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67393420) is 3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN1CCOc2cc(-c3ccc(OCF)cc3-c3csc(N(C)C(=O)C(CC(=O)O)Cc4ccccc4)n3)cnc21.
What is the InChIKey of 3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is QJGXYTJDNZMJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O5S/c1-34-10-11-39-26-13-21(16-32-28(26)34)23-9-8-22(40-18-31)15-24(23)25-17-41-30(33-25)35(2)29(38)20(14-27(36)37)12-19-6-4-3-5-7-19/h3-9,13,15-17,20H,10-12,14,18H2,1-2H3,(H,36,37).
What are the key properties of 3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 576.65 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67393420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).