(3R)-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 53304177

IUPAC(3R)-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
SMILESCN1CCOc2cc(-c3ccc(OCF)cc3-c3csc(N(C)C(=O)[C@@H](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)/t20-/m1/s1
InChIKeyQJGXYTJDNZMJSX-HXUWFJFHSA-N
MW576.65 g/mol
LogP5.30
Rot. Bonds10

About (3R)-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

(3R)-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 53304177) has the molecular formula C30H29FN4O5S and a molecular weight of 576.65 g/mol. Its IUPAC name is (3R)-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 Name(3R)-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 CID53304177
Molecular FormulaC30H29FN4O5S
Molecular Weight576.65 g/mol
Exact Mass576.18
IUPAC Name(3R)-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
SMILESCN1CCOc2cc(-c3ccc(OCF)cc3-c3csc(N(C)C(=O)[C@@H](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)/t20-/m1/s1
InChIKeyQJGXYTJDNZMJSX-HXUWFJFHSA-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 (3R)-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 (3R)-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 (3R)-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 53304177) is (3R)-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 (3R)-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 (3R)-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@@H](CC(=O)O)Cc4ccccc4)n3)cnc21.
What is the InChIKey of (3R)-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-HXUWFJFHSA-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)/t20-/m1/s1.
What are the key properties of (3R)-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?
(3R)-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 (3R)-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 53304177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).