N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide

C23H24ClFN4O5 — CID 137103928

IUPACN-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
SMILESCCOc1ccc(C(=O)NCC2CNCCOC2c2ccc(Cl)c(F)c2)cc1-c1noc(=O)[nH]1
InChIInChI=1S/C23H24ClFN4O5/c1-2-32-19-6-4-14(9-16(19)21-28-23(31)34-29-21)22(30)27-12-15-11-26-7-8-33-20(15)13-3-5-17(24)18(25)10-13/h3-6,9-10,15,20,26H,2,7-8,11-12H2,1H3,(H,27,30)(H,28,29,31)
InChIKeyWHMDCBNWHQTWMR-UHFFFAOYSA-N
MW490.92 g/mol
LogP2.93
Rot. Bonds7

About N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide

N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 137103928) has the molecular formula C23H24ClFN4O5 and a molecular weight of 490.92 g/mol. Its IUPAC name is N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
PubChem CID137103928
Molecular FormulaC23H24ClFN4O5
Molecular Weight490.92 g/mol
Exact Mass490.14
IUPAC NameN-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
SMILESCCOc1ccc(C(=O)NCC2CNCCOC2c2ccc(Cl)c(F)c2)cc1-c1noc(=O)[nH]1
InChIInChI=1S/C23H24ClFN4O5/c1-2-32-19-6-4-14(9-16(19)21-28-23(31)34-29-21)22(30)27-12-15-11-26-7-8-33-20(15)13-3-5-17(24)18(25)10-13/h3-6,9-10,15,20,26H,2,7-8,11-12H2,1H3,(H,27,30)(H,28,29,31)
InChIKeyWHMDCBNWHQTWMR-UHFFFAOYSA-N
XLogP2.93
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 77244378
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
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide
CID 87279098
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 66976544
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 66976362
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 66976489
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride
CID 66975314
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-[(3-chloro-2-pyridinyl)oxy]acetamide;hydrochloride
CID 66976041
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride
CID 66976897
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464

Frequently Asked Questions

What is the IUPAC name of N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide?
The IUPAC name of N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide (CID 137103928) is N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide.
What is the SMILES notation for N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide?
The canonical SMILES for N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide is CCOc1ccc(C(=O)NCC2CNCCOC2c2ccc(Cl)c(F)c2)cc1-c1noc(=O)[nH]1.
What is the InChIKey of N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide?
The InChIKey is WHMDCBNWHQTWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O5/c1-2-32-19-6-4-14(9-16(19)21-28-23(31)34-29-21)22(30)27-12-15-11-26-7-8-33-20(15)13-3-5-17(24)18(25)10-13/h3-6,9-10,15,20,26H,2,7-8,11-12H2,1H3,(H,27,30)(H,28,29,31).
What are the key properties of N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide?
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 490.92 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 137103928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).