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

C20H20ClFN4O4 — CID 137130011

IUPAC3-[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
SMILESO=c1[nH]c(-c2ccn(CC3CNCCOC3C3=CCC(F)=C(Cl)C=C3)c(=O)c2)no1
InChIInChI=1S/C20H20ClFN4O4/c21-15-3-1-12(2-4-16(15)22)18-14(10-23-6-8-29-18)11-26-7-5-13(9-17(26)27)19-24-20(28)30-25-19/h1-3,5,7,9,14,18,23H,4,6,8,10-11H2,(H,24,25,28)
InChIKeyHHMLTNKJJUZQCS-UHFFFAOYSA-N
MW434.86 g/mol
LogP2.10
Rot. Bonds4

About 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

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 (PubChem CID 137130011) has the molecular formula C20H20ClFN4O4 and a molecular weight of 434.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID137130011
Molecular FormulaC20H20ClFN4O4
Molecular Weight434.86 g/mol
Exact Mass434.12
IUPAC Name3-[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
SMILESO=c1[nH]c(-c2ccn(CC3CNCCOC3C3=CCC(F)=C(Cl)C=C3)c(=O)c2)no1
InChIInChI=1S/C20H20ClFN4O4/c21-15-3-1-12(2-4-16(15)22)18-14(10-23-6-8-29-18)11-26-7-5-13(9-17(26)27)19-24-20(28)30-25-19/h1-3,5,7,9,14,18,23H,4,6,8,10-11H2,(H,24,25,28)
InChIKeyHHMLTNKJJUZQCS-UHFFFAOYSA-N
XLogP2.10
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[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
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
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
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]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
CID 137103928
1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one
CID 77244474
1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride
CID 66976393
3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione
CID 66975391
1-methyl-3-(morpholin-2-ylmethyl)imidazol-2-one
CID 80580840
(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane
CID 67123276
3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 146087791

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c(-c2ccn(CC3CNCCOC3C3=CCC(F)=C(Cl)C=C3)c(=O)c2)no1.
What is the InChIKey of 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?
The InChIKey is HHMLTNKJJUZQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O4/c21-15-3-1-12(2-4-16(15)22)18-14(10-23-6-8-29-18)11-26-7-5-13(9-17(26)27)19-24-20(28)30-25-19/h1-3,5,7,9,14,18,23H,4,6,8,10-11H2,(H,24,25,28).
What are the key properties of 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?
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 has a molecular weight of 434.86 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137130011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).