2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid

C17H23ClFNO4 — CID 66975803

IUPAC2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CC(CO)C(c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C17H23ClFNO4/c1-17(2,3)14-8-20(16(22)23)7-11(9-21)15(24-14)10-4-5-12(18)13(19)6-10/h4-6,11,14-15,21H,7-9H2,1-3H3,(H,22,23)
InChIKeyCEWLFXWNBYJARF-UHFFFAOYSA-N
MW359.83 g/mol
LogP3.55
Rot. Bonds2

About 2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid

2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 66975803) has the molecular formula C17H23ClFNO4 and a molecular weight of 359.83 g/mol. Its IUPAC name is 2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID66975803
Molecular FormulaC17H23ClFNO4
Molecular Weight359.83 g/mol
Exact Mass359.13
IUPAC Name2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CC(CO)C(c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C17H23ClFNO4/c1-17(2,3)14-8-20(16(22)23)7-11(9-21)15(24-14)10-4-5-12(18)13(19)6-10/h4-6,11,14-15,21H,7-9H2,1-3H3,(H,22,23)
InChIKeyCEWLFXWNBYJARF-UHFFFAOYSA-N
XLogP3.55
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid 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 2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid (CID 66975803) is 2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)CC(CO)C(c2ccc(Cl)c(F)c2)O1.
What is the InChIKey of 2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is CEWLFXWNBYJARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO4/c1-17(2,3)14-8-20(16(22)23)7-11(9-21)15(24-14)10-4-5-12(18)13(19)6-10/h4-6,11,14-15,21H,7-9H2,1-3H3,(H,22,23).
What are the key properties of 2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 359.83 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66975803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).