1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one

C19H15BrFN3O2 — CID 21183758

IUPAC1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one
SMILESCOCn1c2ccc(F)cc2c2c(CBr)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C19H15BrFN3O2/c1-26-11-23-16-8-7-12(21)9-14(16)17-15(10-20)22-24(19(25)18(17)23)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyAIHUBJRDRLESCF-UHFFFAOYSA-N
MW416.25 g/mol
LogP3.98
Rot. Bonds4

About 1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one

1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one (PubChem CID 21183758) has the molecular formula C19H15BrFN3O2 and a molecular weight of 416.25 g/mol. Its IUPAC name is 1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one
PubChem CID21183758
Molecular FormulaC19H15BrFN3O2
Molecular Weight416.25 g/mol
Exact Mass415.03
IUPAC Name1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one
SMILESCOCn1c2ccc(F)cc2c2c(CBr)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C19H15BrFN3O2/c1-26-11-23-16-8-7-12(21)9-14(16)17-15(10-20)22-24(19(25)18(17)23)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyAIHUBJRDRLESCF-UHFFFAOYSA-N
XLogP3.98
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one (CID 21183758) is 1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one is COCn1c2ccc(F)cc2c2c(CBr)nn(-c3ccccc3)c(=O)c21.
What is the InChIKey of 1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one?
The InChIKey is AIHUBJRDRLESCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN3O2/c1-26-11-23-16-8-7-12(21)9-14(16)17-15(10-20)22-24(19(25)18(17)23)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3.
What are the key properties of 1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one?
1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one has a molecular weight of 416.25 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-8-fluoro-5-(methoxymethyl)-3-phenylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 21183758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).