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

C19H21Cl2FN2O2 — CID 66976494

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride
SMILESCl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)c1ccccc1
InChIInChI=1S/C19H20ClFN2O2.ClH/c20-16-7-6-14(10-17(16)21)18-15(11-22-8-9-25-18)12-23-19(24)13-4-2-1-3-5-13;/h1-7,10,15,18,22H,8-9,11-12H2,(H,23,24);1H/t15-,18-;/m0./s1
InChIKeyCPLZGTDREMPQNS-NKGQWRHHSA-N
MW399.29 g/mol
LogP3.61
Rot. Bonds4

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

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride (PubChem CID 66976494) has the molecular formula C19H21Cl2FN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride
PubChem CID66976494
Molecular FormulaC19H21Cl2FN2O2
Molecular Weight399.29 g/mol
Exact Mass398.10
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride
SMILESCl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)c1ccccc1
InChIInChI=1S/C19H20ClFN2O2.ClH/c20-16-7-6-14(10-17(16)21)18-15(11-22-8-9-25-18)12-23-19(24)13-4-2-1-3-5-13;/h1-7,10,15,18,22H,8-9,11-12H2,(H,23,24);1H/t15-,18-;/m0./s1
InChIKeyCPLZGTDREMPQNS-NKGQWRHHSA-N
XLogP3.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
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-methoxypropanamide;hydrochloride
CID 66976043
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-methoxypropanamide;hydrochloride
CID 66976631
4-[1-[(4-Chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 6096227
4-[1-[(4-Chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 6099482
N-{1-[(Benzyloxymethyl-cyano-methyl)-carbamoyl]-2-m-tolyl-ethyl}-4-chloro-2-fluoro-benzamide
CID 11730723
(2R)-N-[(1S)-1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2-methoxy-2-phenylacetamide;hydrochloride
CID 45481613
N-[2-(benzyloxy)ethyl]-2-chlorobenzamide
CID 2222859
4-chloro-N-[[4-[(2R)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315590

Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride (CID 66976494) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride is Cl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)c1ccccc1.
What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride?
The InChIKey is CPLZGTDREMPQNS-NKGQWRHHSA-N. The full InChI is InChI=1S/C19H20ClFN2O2.ClH/c20-16-7-6-14(10-17(16)21)18-15(11-22-8-9-25-18)12-23-19(24)13-4-2-1-3-5-13;/h1-7,10,15,18,22H,8-9,11-12H2,(H,23,24);1H/t15-,18-;/m0./s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride has a molecular weight of 399.29 g/mol, XLogP of 3.61, 4 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]benzamide;hydrochloride is sourced from PubChem (CID 66976494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).