3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C18H19Cl2N3O2 — CID 156607000

IUPAC3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1CN1CC2CCC(CC1=O)N2
InChIInChI=1S/C18H19Cl2N3O2/c1-10-13(9-23-8-12-6-5-11(21-12)7-16(23)24)18(22-25-10)17-14(19)3-2-4-15(17)20/h2-4,11-12,21H,5-9H2,1H3
InChIKeyONRNESVRXATFMA-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.81
Rot. Bonds3

About 3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 156607000) has the molecular formula C18H19Cl2N3O2 and a molecular weight of 380.28 g/mol. Its IUPAC name is 3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID156607000
Molecular FormulaC18H19Cl2N3O2
Molecular Weight380.28 g/mol
Exact Mass379.09
IUPAC Name3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1CN1CC2CCC(CC1=O)N2
InChIInChI=1S/C18H19Cl2N3O2/c1-10-13(9-23-8-12-6-5-11(21-12)7-16(23)24)18(22-25-10)17-14(19)3-2-4-15(17)20/h2-4,11-12,21H,5-9H2,1H3
InChIKeyONRNESVRXATFMA-UHFFFAOYSA-N
XLogP3.81
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one with MolForge

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Related Compounds

(2R)-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-2-(trifluoromethyl)morpholine
CID 95445368
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561124
(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 139461465
(3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952734
(4-aminopiperidin-1-yl)-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
CID 119373893
4-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzonitrile
CID 155223534
azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1070129
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543801
1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]propan-2-ol
CID 155401373
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 16919370
4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 153380475
4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;hydroiodide
CID 134285103

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of 3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 156607000) is 3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for 3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for 3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is Cc1onc(-c2c(Cl)cccc2Cl)c1CN1CC2CCC(CC1=O)N2.
What is the InChIKey of 3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is ONRNESVRXATFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2/c1-10-13(9-23-8-12-6-5-11(21-12)7-16(23)24)18(22-25-10)17-14(19)3-2-4-15(17)20/h2-4,11-12,21H,5-9H2,1H3.
What are the key properties of 3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 380.28 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 156607000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).