5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine

C21H20FN3O — CID 25156854

IUPAC5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(Oc2ccccc2F)c2ccc(-c3cccnn3)cc2C1
InChIInChI=1S/C21H20FN3O/c1-25-12-10-20(26-21-7-3-2-5-18(21)22)17-9-8-15(13-16(17)14-25)19-6-4-11-23-24-19/h2-9,11,13,20H,10,12,14H2,1H3
InChIKeyHGISCFCNMSMMNA-UHFFFAOYSA-N
MW349.41 g/mol
LogP4.24
Rot. Bonds3

About 5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine

5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 25156854) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID25156854
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(Oc2ccccc2F)c2ccc(-c3cccnn3)cc2C1
InChIInChI=1S/C21H20FN3O/c1-25-12-10-20(26-21-7-3-2-5-18(21)22)17-9-8-15(13-16(17)14-25)19-6-4-11-23-24-19/h2-9,11,13,20H,10,12,14H2,1H3
InChIKeyHGISCFCNMSMMNA-UHFFFAOYSA-N
XLogP4.24
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine (CID 25156854) is 5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine is CN1CCC(Oc2ccccc2F)c2ccc(-c3cccnn3)cc2C1.
What is the InChIKey of 5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is HGISCFCNMSMMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-25-12-10-20(26-21-7-3-2-5-18(21)22)17-9-8-15(13-16(17)14-25)19-6-4-11-23-24-19/h2-9,11,13,20H,10,12,14H2,1H3.
What are the key properties of 5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 349.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 25156854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).