N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride

C17H25Cl2FN2O3 — CID 66976382

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride
SMILESCC(C)OCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C17H24ClFN2O3.ClH/c1-11(2)24-10-16(22)21-9-13-8-20-5-6-23-17(13)12-3-4-14(18)15(19)7-12;/h3-4,7,11,13,17,20H,5-6,8-10H2,1-2H3,(H,21,22);1H/t13-,17-;/m0./s1
InChIKeyGRONTJLTJSLGRJ-KYLFUZKPSA-N
MW395.30 g/mol
LogP2.72
Rot. Bonds6

About N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride (PubChem CID 66976382) has the molecular formula C17H25Cl2FN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride
PubChem CID66976382
Molecular FormulaC17H25Cl2FN2O3
Molecular Weight395.30 g/mol
Exact Mass394.12
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride
SMILESCC(C)OCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C17H24ClFN2O3.ClH/c1-11(2)24-10-16(22)21-9-13-8-20-5-6-23-17(13)12-3-4-14(18)15(19)7-12;/h3-4,7,11,13,17,20H,5-6,8-10H2,1-2H3,(H,21,22);1H/t13-,17-;/m0./s1
InChIKeyGRONTJLTJSLGRJ-KYLFUZKPSA-N
XLogP2.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride (CID 66976382) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride is CC(C)OCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl.
What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride?
The InChIKey is GRONTJLTJSLGRJ-KYLFUZKPSA-N. The full InChI is InChI=1S/C17H24ClFN2O3.ClH/c1-11(2)24-10-16(22)21-9-13-8-20-5-6-23-17(13)12-3-4-14(18)15(19)7-12;/h3-4,7,11,13,17,20H,5-6,8-10H2,1-2H3,(H,21,22);1H/t13-,17-;/m0./s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-propan-2-yloxyacetamide;hydrochloride has a molecular weight of 395.30 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]-2-propan-2-yloxyacetamide;hydrochloride is sourced from PubChem (CID 66976382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).