N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide

C22H21Cl2N3O4 — CID 159219870

IUPACN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide
SMILESO=C1CC(c2cccc(C(=O)NC[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(Cl)c3)c2)=NO1
InChIInChI=1S/C22H21Cl2N3O4/c23-17-5-4-14(9-18(17)24)21-16(11-25-6-7-30-21)12-26-22(29)15-3-1-2-13(8-15)19-10-20(28)31-27-19/h1-5,8-9,16,21,25H,6-7,10-12H2,(H,26,29)/t16-,21-/m0/s1
InChIKeyKRNXPXAZLGNSEH-KKSFZXQISA-N
MW462.33 g/mol
LogP3.35
Rot. Bonds5

About N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide

N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide (PubChem CID 159219870) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide
PubChem CID159219870
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide
SMILESO=C1CC(c2cccc(C(=O)NC[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(Cl)c3)c2)=NO1
InChIInChI=1S/C22H21Cl2N3O4/c23-17-5-4-14(9-18(17)24)21-16(11-25-6-7-30-21)12-26-22(29)15-3-1-2-13(8-15)19-10-20(28)31-27-19/h1-5,8-9,16,21,25H,6-7,10-12H2,(H,26,29)/t16-,21-/m0/s1
InChIKeyKRNXPXAZLGNSEH-KKSFZXQISA-N
XLogP3.35
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide
CID 123634243
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride
CID 141397462
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride
CID 66975581
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide
CID 141397371
[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
CID 77244146
N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
CID 137159225
N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 122181879
3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride
CID 66976028
N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 67114469

Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide?
The IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide (CID 159219870) is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide?
The canonical SMILES for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide is O=C1CC(c2cccc(C(=O)NC[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(Cl)c3)c2)=NO1.
What is the InChIKey of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide?
The InChIKey is KRNXPXAZLGNSEH-KKSFZXQISA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c23-17-5-4-14(9-18(17)24)21-16(11-25-6-7-30-21)12-26-22(29)15-3-1-2-13(8-15)19-10-20(28)31-27-19/h1-5,8-9,16,21,25H,6-7,10-12H2,(H,26,29)/t16-,21-/m0/s1.
What are the key properties of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide?
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide has a molecular weight of 462.33 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 159219870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).