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

C17H24ClFN2O3 — CID 66975440

IUPAC(7S)-7-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CC[C@@](CN)(c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C17H24ClFN2O3/c1-16(2,3)14-9-21(15(22)23)7-6-17(10-20,24-14)11-4-5-12(18)13(19)8-11/h4-5,8,14H,6-7,9-10,20H2,1-3H3,(H,22,23)/t14?,17-/m1/s1
InChIKeyJSCANZVOALXQFG-FBMWCMRBSA-N
MW358.84 g/mol
LogP3.45
Rot. Bonds2

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

(7S)-7-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 66975440) has the molecular formula C17H24ClFN2O3 and a molecular weight of 358.84 g/mol. Its IUPAC name is (7S)-7-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID66975440
Molecular FormulaC17H24ClFN2O3
Molecular Weight358.84 g/mol
Exact Mass358.15
IUPAC Name(7S)-7-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CC[C@@](CN)(c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C17H24ClFN2O3/c1-16(2,3)14-9-21(15(22)23)7-6-17(10-20,24-14)11-4-5-12(18)13(19)8-11/h4-5,8,14H,6-7,9-10,20H2,1-3H3,(H,22,23)/t14?,17-/m1/s1
InChIKeyJSCANZVOALXQFG-FBMWCMRBSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (7S)-7-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid (CID 66975440) is (7S)-7-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (7S)-7-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (7S)-7-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)CC[C@@](CN)(c2ccc(Cl)c(F)c2)O1.
What is the InChIKey of (7S)-7-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is JSCANZVOALXQFG-FBMWCMRBSA-N. The full InChI is InChI=1S/C17H24ClFN2O3/c1-16(2,3)14-9-21(15(22)23)7-6-17(10-20,24-14)11-4-5-12(18)13(19)8-11/h4-5,8,14H,6-7,9-10,20H2,1-3H3,(H,22,23)/t14?,17-/m1/s1.
What are the key properties of (7S)-7-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid?
(7S)-7-(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 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66975440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).