1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one

C17H18Cl2N2O2 — CID 77244474

IUPAC1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one
SMILESO=c1ccccn1CC1OCCNCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O2/c18-14-5-4-12(9-15(14)19)13-10-20-6-8-23-16(13)11-21-7-2-1-3-17(21)22/h1-5,7,9,13,16,20H,6,8,10-11H2
InChIKeyAJGWZAYQRRJMHC-UHFFFAOYSA-N
MW353.25 g/mol
LogP2.93
Rot. Bonds3

About 1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one

1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one (PubChem CID 77244474) has the molecular formula C17H18Cl2N2O2 and a molecular weight of 353.25 g/mol. Its IUPAC name is 1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one
PubChem CID77244474
Molecular FormulaC17H18Cl2N2O2
Molecular Weight353.25 g/mol
Exact Mass352.07
IUPAC Name1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one
SMILESO=c1ccccn1CC1OCCNCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O2/c18-14-5-4-12(9-15(14)19)13-10-20-6-8-23-16(13)11-21-7-2-1-3-17(21)22/h1-5,7,9,13,16,20H,6,8,10-11H2
InChIKeyAJGWZAYQRRJMHC-UHFFFAOYSA-N
XLogP2.93
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one;hydrochloride
CID 66976393
[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol
CID 66976754
[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol
CID 66976384
[(6S,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol;hydrochloride
CID 66976364
2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid
CID 123804605
methyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate
CID 66975776
N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide
CID 66976460
N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2-hydroxy-2-methylpropanamide;hydrochloride
CID 66976519
(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane
CID 67123276
7-(3,4-dichlorophenyl)-6-(phenoxymethyl)-1,4-oxazepane
CID 67123313
[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075
(6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane
CID 67123395

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one?
The IUPAC name of 1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one (CID 77244474) is 1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one is O=c1ccccn1CC1OCCNCC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one?
The InChIKey is AJGWZAYQRRJMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2/c18-14-5-4-12(9-15(14)19)13-10-20-6-8-23-16(13)11-21-7-2-1-3-17(21)22/h1-5,7,9,13,16,20H,6,8,10-11H2.
What are the key properties of 1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one?
1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one has a molecular weight of 353.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]pyridin-2-one is sourced from PubChem (CID 77244474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).