N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide

C21H20Cl2N4O4 — CID 137159923

IUPACN-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
SMILESO=C(Cc1ccc(-c2noc(=O)[nH]2)cc1)NC1CNCCOC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2N4O4/c22-15-6-5-14(10-16(15)23)19-17(11-24-7-8-30-19)25-18(28)9-12-1-3-13(4-2-12)20-26-21(29)31-27-20/h1-6,10,17,19,24H,7-9,11H2,(H,25,28)(H,26,27,29)
InChIKeyRLIKASHWPPVWES-UHFFFAOYSA-N
MW463.32 g/mol
LogP2.73
Rot. Bonds5

About N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide

N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide (PubChem CID 137159923) has the molecular formula C21H20Cl2N4O4 and a molecular weight of 463.32 g/mol. Its IUPAC name is N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
PubChem CID137159923
Molecular FormulaC21H20Cl2N4O4
Molecular Weight463.32 g/mol
Exact Mass462.09
IUPAC NameN-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
SMILESO=C(Cc1ccc(-c2noc(=O)[nH]2)cc1)NC1CNCCOC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2N4O4/c22-15-6-5-14(10-16(15)23)19-17(11-24-7-8-30-19)25-18(28)9-12-1-3-13(4-2-12)20-26-21(29)31-27-20/h1-6,10,17,19,24H,7-9,11H2,(H,25,28)(H,26,27,29)
InChIKeyRLIKASHWPPVWES-UHFFFAOYSA-N
XLogP2.73
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride
CID 66975235
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride
CID 141397411
N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetamide;hydrochloride
CID 66975995
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]cyclopropanecarboxamide
CID 66975679
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide
CID 66976001
N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
CID 137159225
3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride
CID 66976028
N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide
CID 66976115
2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride
CID 66978414
[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
2-(3,4-dichlorophenyl)-1-morpholin-2-ylethanone
CID 116561578

Frequently Asked Questions

What is the IUPAC name of N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide?
The IUPAC name of N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide (CID 137159923) is N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide?
The canonical SMILES for N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide is O=C(Cc1ccc(-c2noc(=O)[nH]2)cc1)NC1CNCCOC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide?
The InChIKey is RLIKASHWPPVWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O4/c22-15-6-5-14(10-16(15)23)19-17(11-24-7-8-30-19)25-18(28)9-12-1-3-13(4-2-12)20-26-21(29)31-27-20/h1-6,10,17,19,24H,7-9,11H2,(H,25,28)(H,26,27,29).
What are the key properties of N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide?
N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide has a molecular weight of 463.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide is sourced from PubChem (CID 137159923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).