tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate

C39H50F2N4O12 — CID 158873903

IUPACtert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CN(C(=O)OC(C)(C)C)C3)cc21.CCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CNC3)cc21
InChIInChI=1S/C22H29FN2O7.C17H21FN2O5/c1-7-29-19(27)13(2)25-15-9-16(14(23)8-17(15)30-10-18(25)26)31-22(6)11-24(12-22)20(28)32-21(3,4)5;1-4-23-16(22)10(2)20-12-6-13(25-17(3)8-19-9-17)11(18)5-14(12)24-7-15(20)21/h8-9,13H,7,10-12H2,1-6H3;5-6,10,19H,4,7-9H2,1-3H3
InChIKeyJCEOBWUZPSNDQV-UHFFFAOYSA-N
MW804.84 g/mol
LogP4.13
Rot. Bonds10

About tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate

tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate (PubChem CID 158873903) has the molecular formula C39H50F2N4O12 and a molecular weight of 804.84 g/mol. Its IUPAC name is tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
PubChem CID158873903
Molecular FormulaC39H50F2N4O12
Molecular Weight804.84 g/mol
Exact Mass804.34
IUPAC Nametert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CN(C(=O)OC(C)(C)C)C3)cc21.CCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CNC3)cc21
InChIInChI=1S/C22H29FN2O7.C17H21FN2O5/c1-7-29-19(27)13(2)25-15-9-16(14(23)8-17(15)30-10-18(25)26)31-22(6)11-24(12-22)20(28)32-21(3,4)5;1-4-23-16(22)10(2)20-12-6-13(25-17(3)8-19-9-17)11(18)5-14(12)24-7-15(20)21/h8-9,13H,7,10-12H2,1-6H3;5-6,10,19H,4,7-9H2,1-3H3
InChIKeyJCEOBWUZPSNDQV-UHFFFAOYSA-N
XLogP4.13
TPSA171.71 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.84
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 86664536
CID 86664536
CID 86727386
CID 86727386
CID 86727388
CID 86727388
CID 86727389
CID 86727389
CID 86727390
CID 86727390
CID 156785724
CID 156785724
CID 156785786
CID 156785786
CID 134116887
CID 134116887
CID 171140777
CID 171140777
CID 44511337
CID 44511337
CID 57575834
CID 57575834
CID 57990226
CID 57990226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate (CID 158873903) is tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate is CCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CN(C(=O)OC(C)(C)C)C3)cc21.CCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CNC3)cc21.
What is the InChIKey of tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The InChIKey is JCEOBWUZPSNDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O7.C17H21FN2O5/c1-7-29-19(27)13(2)25-15-9-16(14(23)8-17(15)30-10-18(25)26)31-22(6)11-24(12-22)20(28)32-21(3,4)5;1-4-23-16(22)10(2)20-12-6-13(25-17(3)8-19-9-17)11(18)5-14(12)24-7-15(20)21/h8-9,13H,7,10-12H2,1-6H3;5-6,10,19H,4,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate?
tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate has a molecular weight of 804.84 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate is sourced from PubChem (CID 158873903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).