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

C20H20ClFN4O4 — CID 137122335

IUPAC3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(Cc2ccc(=O)n(CC3CNCCOC3c3ccc(Cl)c(F)c3)c2)no1
InChIInChI=1S/C20H20ClFN4O4/c21-15-3-2-13(8-16(15)22)19-14(9-23-5-6-29-19)11-26-10-12(1-4-18(26)27)7-17-24-20(28)30-25-17/h1-4,8,10,14,19,23H,5-7,9,11H2,(H,24,25,28)
InChIKeyIATVZFAUGGTHEO-UHFFFAOYSA-N
MW434.86 g/mol
LogP1.89
Rot. Bonds5

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

3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137122335) has the molecular formula C20H20ClFN4O4 and a molecular weight of 434.86 g/mol. Its IUPAC name is 3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137122335
Molecular FormulaC20H20ClFN4O4
Molecular Weight434.86 g/mol
Exact Mass434.12
IUPAC Name3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(Cc2ccc(=O)n(CC3CNCCOC3c3ccc(Cl)c(F)c3)c2)no1
InChIInChI=1S/C20H20ClFN4O4/c21-15-3-2-13(8-16(15)22)19-14(9-23-5-6-29-19)11-26-10-12(1-4-18(26)27)7-17-24-20(28)30-25-17/h1-4,8,10,14,19,23H,5-7,9,11H2,(H,24,25,28)
InChIKeyIATVZFAUGGTHEO-UHFFFAOYSA-N
XLogP1.89
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one
CID 137091886
3-[1-[[(6R,7S)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride
CID 136643083
3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione
CID 66975391
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride
CID 66976897
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
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]-1,1-difluoromethanesulfonamide
CID 66976020
[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 66976642
3-[1-[[7-(5-chloro-4-fluorocyclohepta-1,4,6-trien-1-yl)-1,4-oxazepan-6-yl]methyl]-2-oxo-4-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 137130011
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 66976362
N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
CID 137159225
(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane
CID 67123276

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 137122335) is 3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(Cc2ccc(=O)n(CC3CNCCOC3c3ccc(Cl)c(F)c3)c2)no1.
What is the InChIKey of 3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is IATVZFAUGGTHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O4/c21-15-3-2-13(8-16(15)22)19-14(9-23-5-6-29-19)11-26-10-12(1-4-18(26)27)7-17-24-20(28)30-25-17/h1-4,8,10,14,19,23H,5-7,9,11H2,(H,24,25,28).
What are the key properties of 3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 434.86 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-6-oxo-3-pyridinyl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137122335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).