tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate

C21H30ClFN2O5 — CID 66975262

IUPACtert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
SMILESCCOCC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H30ClFN2O5/c1-5-28-13-18(26)24-11-15-12-25(20(27)30-21(2,3)4)8-9-29-19(15)14-6-7-16(22)17(23)10-14/h6-7,10,15,19H,5,8-9,11-13H2,1-4H3,(H,24,26)/t15-,19+/m1/s1
InChIKeyBQLMIHVJHYYUOS-BEFAXECRSA-N
MW444.93 g/mol
LogP3.56
Rot. Bonds6

About tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate

tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 66975262) has the molecular formula C21H30ClFN2O5 and a molecular weight of 444.93 g/mol. Its IUPAC name is tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
PubChem CID66975262
Molecular FormulaC21H30ClFN2O5
Molecular Weight444.93 g/mol
Exact Mass444.18
IUPAC Nametert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
SMILESCCOCC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H30ClFN2O5/c1-5-28-13-18(26)24-11-15-12-25(20(27)30-21(2,3)4)8-9-29-19(15)14-6-7-16(22)17(23)10-14/h6-7,10,15,19H,5,8-9,11-13H2,1-4H3,(H,24,26)/t15-,19+/m1/s1
InChIKeyBQLMIHVJHYYUOS-BEFAXECRSA-N
XLogP3.56
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-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 (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate (CID 66975262) is tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate is CCOCC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is BQLMIHVJHYYUOS-BEFAXECRSA-N. The full InChI is InChI=1S/C21H30ClFN2O5/c1-5-28-13-18(26)24-11-15-12-25(20(27)30-21(2,3)4)8-9-29-19(15)14-6-7-16(22)17(23)10-14/h6-7,10,15,19H,5,8-9,11-13H2,1-4H3,(H,24,26)/t15-,19+/m1/s1.
What are the key properties of tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 444.93 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66975262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).