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

C16H23Cl2FN2O3 — CID 66976043

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride
SMILESCOC(C)C(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C16H22ClFN2O3.ClH/c1-10(22-2)16(21)20-9-12-8-19-5-6-23-15(12)11-3-4-13(17)14(18)7-11;/h3-4,7,10,12,15,19H,5-6,8-9H2,1-2H3,(H,20,21);1H/t10?,12-,15-;/m0./s1
InChIKeySNYNZFHYYCINCD-WJIDIBMQSA-N
MW381.28 g/mol
LogP2.33
Rot. Bonds5

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

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride (PubChem CID 66976043) has the molecular formula C16H23Cl2FN2O3 and a molecular weight of 381.28 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride
PubChem CID66976043
Molecular FormulaC16H23Cl2FN2O3
Molecular Weight381.28 g/mol
Exact Mass380.11
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride
SMILESCOC(C)C(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C16H22ClFN2O3.ClH/c1-10(22-2)16(21)20-9-12-8-19-5-6-23-15(12)11-3-4-13(17)14(18)7-11;/h3-4,7,10,12,15,19H,5-6,8-9H2,1-2H3,(H,20,21);1H/t10?,12-,15-;/m0./s1
InChIKeySNYNZFHYYCINCD-WJIDIBMQSA-N
XLogP2.33
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride with MolForge

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Related Compounds

methyl 1-{[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxylate monohydrochloride
CID 66975152
1-{[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl}pyridin-2(1H)-one monohydrochloride
CID 66975591
1-{[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl}piperidin-2-one monohydrochloride
CID 66975764
1-{[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl}pyrrolidin-2-one monohydrochloride
CID 66976296
2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride
CID 66976565
1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride
CID 66976607
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride
CID 162670802
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride
CID 66975003
N-{[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl}-2-methoxyacetamide monohydrochloride
CID 66975073
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride
CID 66975290
N-{[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl}-2-methoxyacetamide monohydrochloride
CID 66975427
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]propanamide;hydrochloride
CID 66975759

Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride (CID 66976043) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride is COC(C)C(=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-methoxypropanamide;hydrochloride?
The InChIKey is SNYNZFHYYCINCD-WJIDIBMQSA-N. The full InChI is InChI=1S/C16H22ClFN2O3.ClH/c1-10(22-2)16(21)20-9-12-8-19-5-6-23-15(12)11-3-4-13(17)14(18)7-11;/h3-4,7,10,12,15,19H,5-6,8-9H2,1-2H3,(H,20,21);1H/t10?,12-,15-;/m0./s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride has a molecular weight of 381.28 g/mol, XLogP of 2.33, 5 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-methoxypropanamide;hydrochloride is sourced from PubChem (CID 66976043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).