N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide

C16H22ClFN2O2 — CID 66976009

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H22ClFN2O2/c1-2-3-15(21)20-10-12-9-19-6-7-22-16(12)11-4-5-13(17)14(18)8-11/h4-5,8,12,16,19H,2-3,6-7,9-10H2,1H3,(H,20,21)/t12-,16-/m0/s1
InChIKeyMBYJUHLQXLGDHG-LRDDRELGSA-N
MW328.82 g/mol
LogP2.67
Rot. Bonds5

About N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide (PubChem CID 66976009) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.82 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide
PubChem CID66976009
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.82 g/mol
Exact Mass328.14
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H22ClFN2O2/c1-2-3-15(21)20-10-12-9-19-6-7-22-16(12)11-4-5-13(17)14(18)8-11/h4-5,8,12,16,19H,2-3,6-7,9-10H2,1H3,(H,20,21)/t12-,16-/m0/s1
InChIKeyMBYJUHLQXLGDHG-LRDDRELGSA-N
XLogP2.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide 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 N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide (CID 66976009) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide is CCCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide?
The InChIKey is MBYJUHLQXLGDHG-LRDDRELGSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-2-3-15(21)20-10-12-9-19-6-7-22-16(12)11-4-5-13(17)14(18)8-11/h4-5,8,12,16,19H,2-3,6-7,9-10H2,1H3,(H,20,21)/t12-,16-/m0/s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide has a molecular weight of 328.82 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide is sourced from PubChem (CID 66976009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).