azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

C17H18Cl2N2O2 — CID 1070129

IUPACazepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCCCCC1
InChIInChI=1S/C17H18Cl2N2O2/c1-11-14(17(22)21-9-4-2-3-5-10-21)16(20-23-11)15-12(18)7-6-8-13(15)19/h6-8H,2-5,9-10H2,1H3
InChIKeyOYXQTJBGHKGPHH-UHFFFAOYSA-N
MW353.25 g/mol
LogP4.97
Rot. Bonds2

About azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 1070129) has the molecular formula C17H18Cl2N2O2 and a molecular weight of 353.25 g/mol. Its IUPAC name is azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
PubChem CID1070129
Molecular FormulaC17H18Cl2N2O2
Molecular Weight353.25 g/mol
Exact Mass352.07
IUPAC Nameazepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCCCCC1
InChIInChI=1S/C17H18Cl2N2O2/c1-11-14(17(22)21-9-4-2-3-5-10-21)16(20-23-11)15-12(18)7-6-8-13(15)19/h6-8H,2-5,9-10H2,1H3
InChIKeyOYXQTJBGHKGPHH-UHFFFAOYSA-N
XLogP4.97
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
(4-aminopiperidin-1-yl)-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
CID 119373893
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1005082
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561124
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 34342771
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1118272
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 52726149
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543801
3-(2,6-dichlorophenyl)-N-[2-[4-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4576801
N-(azepan-1-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2726141
(3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952734
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 2812652

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (CID 1070129) is azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The InChIKey is OYXQTJBGHKGPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2/c1-11-14(17(22)21-9-4-2-3-5-10-21)16(20-23-11)15-12(18)7-6-8-13(15)19/h6-8H,2-5,9-10H2,1H3.
What are the key properties of azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 353.25 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 1070129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).