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

C19H25Cl2FN2O4 — CID 66975196

IUPAC(6R,7R)-2-tert-butyl-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@@H](CNC(=O)CCl)[C@H](c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C19H25Cl2FN2O4/c1-19(2,3)15-10-24(18(26)27)9-12(8-23-16(25)7-20)17(28-15)11-4-5-13(21)14(22)6-11/h4-6,12,15,17H,7-10H2,1-3H3,(H,23,25)(H,26,27)/t12-,15?,17+/m1/s1
InChIKeyQCOXYNABDRNBQS-NJUQUFIOSA-N
MW435.32 g/mol
LogP3.92
Rot. Bonds4

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

(6R,7R)-2-tert-butyl-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 66975196) has the molecular formula C19H25Cl2FN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is (6R,7R)-2-tert-butyl-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-2-tert-butyl-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID66975196
Molecular FormulaC19H25Cl2FN2O4
Molecular Weight435.32 g/mol
Exact Mass434.12
IUPAC Name(6R,7R)-2-tert-butyl-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@@H](CNC(=O)CCl)[C@H](c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C19H25Cl2FN2O4/c1-19(2,3)15-10-24(18(26)27)9-12(8-23-16(25)7-20)17(28-15)11-4-5-13(21)14(22)6-11/h4-6,12,15,17H,7-10H2,1-3H3,(H,23,25)(H,26,27)/t12-,15?,17+/m1/s1
InChIKeyQCOXYNABDRNBQS-NJUQUFIOSA-N
XLogP3.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-2-tert-butyl-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (6R,7R)-2-tert-butyl-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid (CID 66975196) is (6R,7R)-2-tert-butyl-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (6R,7R)-2-tert-butyl-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (6R,7R)-2-tert-butyl-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)C[C@@H](CNC(=O)CCl)[C@H](c2ccc(Cl)c(F)c2)O1.
What is the InChIKey of (6R,7R)-2-tert-butyl-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is QCOXYNABDRNBQS-NJUQUFIOSA-N. The full InChI is InChI=1S/C19H25Cl2FN2O4/c1-19(2,3)15-10-24(18(26)27)9-12(8-23-16(25)7-20)17(28-15)11-4-5-13(21)14(22)6-11/h4-6,12,15,17H,7-10H2,1-3H3,(H,23,25)(H,26,27)/t12-,15?,17+/m1/s1.
What are the key properties of (6R,7R)-2-tert-butyl-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid?
(6R,7R)-2-tert-butyl-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 435.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-2-tert-butyl-6-[[(2-chloroacetyl)amino]methyl]-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66975196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).