3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine

C17H12ClN3O2 — CID 167503179

IUPAC3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine
SMILESCOc1cc(-c2ccc3c(c2)COc2cc(Cl)ncc2-3)cnn1
InChIInChI=1S/C17H12ClN3O2/c1-22-17-5-11(7-20-21-17)10-2-3-13-12(4-10)9-23-15-6-16(18)19-8-14(13)15/h2-8H,9H2,1H3
InChIKeyADXFXWSLNJXYBH-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.76
Rot. Bonds2

About 3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine

3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine (PubChem CID 167503179) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine.

Molecular Properties

Compound Name3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine
PubChem CID167503179
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Name3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine
SMILESCOc1cc(-c2ccc3c(c2)COc2cc(Cl)ncc2-3)cnn1
InChIInChI=1S/C17H12ClN3O2/c1-22-17-5-11(7-20-21-17)10-2-3-13-12(4-10)9-23-15-6-16(18)19-8-14(13)15/h2-8H,9H2,1H3
InChIKeyADXFXWSLNJXYBH-UHFFFAOYSA-N
XLogP3.76
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503379
8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503304
8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine
CID 172537126
3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
CID 172537092
3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
CID 167503361
1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine
CID 167503356
5-(6-methoxypyridazin-4-yl)-2-methylphenol
CID 155407230
2-bromo-8-methoxy-6H-isochromeno[3,4-c]pyridine
CID 134324079
2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167368088
2-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167367893
6-chloro-2,3-dihydrofuro[3,2-c]pyridine
CID 10725593
5-(6-methoxypyridazin-4-yl)-2-[6-(methylamino)pyridazin-3-yl]phenol
CID 155041644

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine?
The IUPAC name of 3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine (CID 167503179) is 3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine.
What is the SMILES notation for 3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine?
The canonical SMILES for 3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine is COc1cc(-c2ccc3c(c2)COc2cc(Cl)ncc2-3)cnn1.
What is the InChIKey of 3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine?
The InChIKey is ADXFXWSLNJXYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c1-22-17-5-11(7-20-21-17)10-2-3-13-12(4-10)9-23-15-6-16(18)19-8-14(13)15/h2-8H,9H2,1H3.
What are the key properties of 3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine?
3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine has a molecular weight of 325.76 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine is sourced from PubChem (CID 167503179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).