7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one

C19H16BrFN4O — CID 162683498

IUPAC7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one
SMILESCc1cccc(Cn2ncc3c4cc(F)c(CBr)cc4n(C)c3c2=O)n1
InChIInChI=1S/C19H16BrFN4O/c1-11-4-3-5-13(23-11)10-25-19(26)18-15(9-22-25)14-7-16(21)12(8-20)6-17(14)24(18)2/h3-7,9H,8,10H2,1-2H3
InChIKeyPUDZHGGOHOPANX-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.67
Rot. Bonds3

About 7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one

7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one (PubChem CID 162683498) has the molecular formula C19H16BrFN4O and a molecular weight of 415.27 g/mol. Its IUPAC name is 7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one
PubChem CID162683498
Molecular FormulaC19H16BrFN4O
Molecular Weight415.27 g/mol
Exact Mass414.05
IUPAC Name7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one
SMILESCc1cccc(Cn2ncc3c4cc(F)c(CBr)cc4n(C)c3c2=O)n1
InChIInChI=1S/C19H16BrFN4O/c1-11-4-3-5-13(23-11)10-25-19(26)18-15(9-22-25)14-7-16(21)12(8-20)6-17(14)24(18)2/h3-7,9H,8,10H2,1-2H3
InChIKeyPUDZHGGOHOPANX-UHFFFAOYSA-N
XLogP3.67
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one
CID 170353334
5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one
CID 162683507
3-(1H-indazol-4-ylmethyl)-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one
CID 162683788
3-[(3-aminophenyl)methyl]-5-methyl-7-methylsulfanylpyridazino[4,5-b]indol-4-one
CID 162683493
7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 170028345
3-[[4-[[3-[(2-fluorophenyl)methyl]-8-[(6-fluoro-2-pyridinyl)oxy]-4-oxopyridazino[4,5-b]indol-5-yl]methyl]-6-methyl-2-pyridinyl]methyl]-8-methoxy-5-methylpyridazino[4,5-b]indol-4-one
CID 170412072
8-bromo-5-methyl-3-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one
CID 154681906
10-[(5-chloro-2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 46912198
7-(2-fluorophenoxy)-3-(1H-indazol-4-ylmethyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 162683809
1-[(6-methyl-2-pyridinyl)methyl]-5-propan-2-ylindazole
CID 177179269
3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one
CID 162683580
7-hydroxy-3-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 162683757

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one?
The IUPAC name of 7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one (CID 162683498) is 7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one?
The canonical SMILES for 7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one is Cc1cccc(Cn2ncc3c4cc(F)c(CBr)cc4n(C)c3c2=O)n1.
What is the InChIKey of 7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one?
The InChIKey is PUDZHGGOHOPANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN4O/c1-11-4-3-5-13(23-11)10-25-19(26)18-15(9-22-25)14-7-16(21)12(8-20)6-17(14)24(18)2/h3-7,9H,8,10H2,1-2H3.
What are the key properties of 7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one?
7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one has a molecular weight of 415.27 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 162683498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).