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

C19H25Cl2FN2O4 — CID 66975195

IUPACtert-butyl (6R,7R)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@H](CNC(=O)CCl)C1
InChIInChI=1S/C19H25Cl2FN2O4/c1-19(2,3)28-18(26)24-6-7-27-17(12-4-5-14(21)15(22)8-12)13(11-24)10-23-16(25)9-20/h4-5,8,13,17H,6-7,9-11H2,1-3H3,(H,23,25)/t13-,17+/m1/s1
InChIKeyDHDYGOHKGKDEPG-DYVFJYSZSA-N
MW435.32 g/mol
LogP3.76
Rot. Bonds4

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

tert-butyl (6R,7R)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate (PubChem CID 66975195) has the molecular formula C19H25Cl2FN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is tert-butyl (6R,7R)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
PubChem CID66975195
Molecular FormulaC19H25Cl2FN2O4
Molecular Weight435.32 g/mol
Exact Mass434.12
IUPAC Nametert-butyl (6R,7R)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@H](CNC(=O)CCl)C1
InChIInChI=1S/C19H25Cl2FN2O4/c1-19(2,3)28-18(26)24-6-7-27-17(12-4-5-14(21)15(22)8-12)13(11-24)10-23-16(25)9-20/h4-5,8,13,17H,6-7,9-11H2,1-3H3,(H,23,25)/t13-,17+/m1/s1
InChIKeyDHDYGOHKGKDEPG-DYVFJYSZSA-N
XLogP3.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (6R,7R)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-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)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate (CID 66975195) is tert-butyl (6R,7R)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@H](CNC(=O)CCl)C1.
What is the InChIKey of tert-butyl (6R,7R)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is DHDYGOHKGKDEPG-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H25Cl2FN2O4/c1-19(2,3)28-18(26)24-6-7-27-17(12-4-5-14(21)15(22)8-12)13(11-24)10-23-16(25)9-20/h4-5,8,13,17H,6-7,9-11H2,1-3H3,(H,23,25)/t13-,17+/m1/s1.
What are the key properties of tert-butyl (6R,7R)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
tert-butyl (6R,7R)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 435.32 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66975195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).