1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one

C21H18ClN3O3 — CID 135203459

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one
SMILESCOc1ccc2ccc(=O)n(Cc3ccc(Cl)nc3)c2c1-c1c(C)noc1C
InChIInChI=1S/C21H18ClN3O3/c1-12-19(13(2)28-24-12)20-16(27-3)7-5-15-6-9-18(26)25(21(15)20)11-14-4-8-17(22)23-10-14/h4-10H,11H2,1-3H3
InChIKeyIPZGGJCGMFNURT-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.38
Rot. Bonds4

About 1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one

1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one (PubChem CID 135203459) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one
PubChem CID135203459
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one
SMILESCOc1ccc2ccc(=O)n(Cc3ccc(Cl)nc3)c2c1-c1c(C)noc1C
InChIInChI=1S/C21H18ClN3O3/c1-12-19(13(2)28-24-12)20-16(27-3)7-5-15-6-9-18(26)25(21(15)20)11-14-4-8-17(22)23-10-14/h4-10H,11H2,1-3H3
InChIKeyIPZGGJCGMFNURT-UHFFFAOYSA-N
XLogP4.38
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one
CID 135203498
8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 135203476
8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(2-pyridin-2-ylethyl)quinolin-2-one
CID 135203487
8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-prop-2-enoxy-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 135203447
8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(pyridin-4-ylmethoxy)-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 135203449
6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 118232448
4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118589452
3-[1-[(4-chlorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]propanenitrile
CID 70664019
7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(pyridin-3-ylmethyl)-[1,3]oxazolo[5,4-c]quinolin-2-one
CID 86302790
4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]benzamide
CID 76684731
4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 31036115
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one
CID 86191712

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one (CID 135203459) is 1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one is COc1ccc2ccc(=O)n(Cc3ccc(Cl)nc3)c2c1-c1c(C)noc1C.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one?
The InChIKey is IPZGGJCGMFNURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-12-19(13(2)28-24-12)20-16(27-3)7-5-15-6-9-18(26)25(21(15)20)11-14-4-8-17(22)23-10-14/h4-10H,11H2,1-3H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one?
1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one has a molecular weight of 395.85 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one is sourced from PubChem (CID 135203459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).