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

C20H22Cl2N4O4 — CID 136643083

IUPAC3-[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
SMILESCc1ccc([C@H]2OCCNC[C@@H]2Cn2cccc(-c3noc(=O)[nH]3)c2=O)cc1Cl.Cl
InChIInChI=1S/C20H21ClN4O4.ClH/c1-12-4-5-13(9-16(12)21)17-14(10-22-6-8-28-17)11-25-7-2-3-15(19(25)26)18-23-20(27)29-24-18;/h2-5,7,9,14,17,22H,6,8,10-11H2,1H3,(H,23,24,27);1H/t14-,17-;/m1./s1
InChIKeyCEHWKKGVGNQHBN-SATBOSKTSA-N
MW453.33 g/mol
LogP2.55
Rot. Bonds4

About 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

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 (PubChem CID 136643083) has the molecular formula C20H22Cl2N4O4 and a molecular weight of 453.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID136643083
Molecular FormulaC20H22Cl2N4O4
Molecular Weight453.33 g/mol
Exact Mass452.10
IUPAC Name3-[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
SMILESCc1ccc([C@H]2OCCNC[C@@H]2Cn2cccc(-c3noc(=O)[nH]3)c2=O)cc1Cl.Cl
InChIInChI=1S/C20H21ClN4O4.ClH/c1-12-4-5-13(9-16(12)21)17-14(10-22-6-8-28-17)11-25-7-2-3-15(19(25)26)18-23-20(27)29-24-18;/h2-5,7,9,14,17,22H,6,8,10-11H2,1H3,(H,23,24,27);1H/t14-,17-;/m1./s1
InChIKeyCEHWKKGVGNQHBN-SATBOSKTSA-N
XLogP2.55
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([C@H]2OCCNC[C@@H]2Cn2cccc(-c3noc(=O)[nH]3)c2=O)cc1Cl.Cl.
What is the InChIKey of 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?
The InChIKey is CEHWKKGVGNQHBN-SATBOSKTSA-N. The full InChI is InChI=1S/C20H21ClN4O4.ClH/c1-12-4-5-13(9-16(12)21)17-14(10-22-6-8-28-17)11-25-7-2-3-15(19(25)26)18-23-20(27)29-24-18;/h2-5,7,9,14,17,22H,6,8,10-11H2,1H3,(H,23,24,27);1H/t14-,17-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 453.33 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136643083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).