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

C17H24ClFN2O3 — CID 66975128

IUPAC(6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@@H](CN)[C@H](c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C17H24ClFN2O3/c1-17(2,3)14-9-21(16(22)23)8-11(7-20)15(24-14)10-4-5-12(18)13(19)6-10/h4-6,11,14-15H,7-9,20H2,1-3H3,(H,22,23)/t11-,14?,15+/m1/s1
InChIKeyHOFNQJCFYGFHIM-QTWGFKIWSA-N
MW358.84 g/mol
LogP3.52
Rot. Bonds2

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

(6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 66975128) has the molecular formula C17H24ClFN2O3 and a molecular weight of 358.84 g/mol. Its IUPAC name is (6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID66975128
Molecular FormulaC17H24ClFN2O3
Molecular Weight358.84 g/mol
Exact Mass358.15
IUPAC Name(6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@@H](CN)[C@H](c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C17H24ClFN2O3/c1-17(2,3)14-9-21(16(22)23)8-11(7-20)15(24-14)10-4-5-12(18)13(19)6-10/h4-6,11,14-15H,7-9,20H2,1-3H3,(H,22,23)/t11-,14?,15+/m1/s1
InChIKeyHOFNQJCFYGFHIM-QTWGFKIWSA-N
XLogP3.52
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid (CID 66975128) is (6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)C[C@@H](CN)[C@H](c2ccc(Cl)c(F)c2)O1.
What is the InChIKey of (6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is HOFNQJCFYGFHIM-QTWGFKIWSA-N. The full InChI is InChI=1S/C17H24ClFN2O3/c1-17(2,3)14-9-21(16(22)23)8-11(7-20)15(24-14)10-4-5-12(18)13(19)6-10/h4-6,11,14-15H,7-9,20H2,1-3H3,(H,22,23)/t11-,14?,15+/m1/s1.
What are the key properties of (6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid?
(6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 358.84 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66975128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).