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

C22H29FN2O7 — CID 86727389

IUPACtert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CN(C(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C22H29FN2O7/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/h8-9,13H,7,10-12H2,1-6H3
InChIKeyLTSOALPTZOIPGF-UHFFFAOYSA-N
MW452.48 g/mol
LogP2.89
Rot. Bonds5

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

tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate (PubChem CID 86727389) has the molecular formula C22H29FN2O7 and a molecular weight of 452.48 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.

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
PubChem CID86727389
Molecular FormulaC22H29FN2O7
Molecular Weight452.48 g/mol
Exact Mass452.20
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
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CN(C(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C22H29FN2O7/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/h8-9,13H,7,10-12H2,1-6H3
InChIKeyLTSOALPTZOIPGF-UHFFFAOYSA-N
XLogP2.89
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 with MolForge

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

Launch Full Analysis

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?
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 (CID 86727389) 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.
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?
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 is CCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CN(C(=O)OC(C)(C)C)C3)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?
The InChIKey is LTSOALPTZOIPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O7/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/h8-9,13H,7,10-12H2,1-6H3.
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?
tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate has a molecular weight of 452.48 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 86727389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).