6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine

C21H21FN4O — CID 25156856

IUPAC6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine
SMILESCN1CCC(Oc2ccccc2F)c2ccc(-c3ccc(N)nn3)cc2C1
InChIInChI=1S/C21H21FN4O/c1-26-11-10-19(27-20-5-3-2-4-17(20)22)16-7-6-14(12-15(16)13-26)18-8-9-21(23)25-24-18/h2-9,12,19H,10-11,13H2,1H3,(H2,23,25)
InChIKeyNRWFUGFQIMUTPI-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.82
Rot. Bonds3

About 6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine

6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine (PubChem CID 25156856) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine.

Molecular Properties

Compound Name6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine
PubChem CID25156856
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine
SMILESCN1CCC(Oc2ccccc2F)c2ccc(-c3ccc(N)nn3)cc2C1
InChIInChI=1S/C21H21FN4O/c1-26-11-10-19(27-20-5-3-2-4-17(20)22)16-7-6-14(12-15(16)13-26)18-8-9-21(23)25-24-18/h2-9,12,19H,10-11,13H2,1H3,(H2,23,25)
InChIKeyNRWFUGFQIMUTPI-UHFFFAOYSA-N
XLogP3.82
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine?
The IUPAC name of 6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine (CID 25156856) is 6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine.
What is the SMILES notation for 6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine?
The canonical SMILES for 6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine is CN1CCC(Oc2ccccc2F)c2ccc(-c3ccc(N)nn3)cc2C1.
What is the InChIKey of 6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine?
The InChIKey is NRWFUGFQIMUTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-26-11-10-19(27-20-5-3-2-4-17(20)22)16-7-6-14(12-15(16)13-26)18-8-9-21(23)25-24-18/h2-9,12,19H,10-11,13H2,1H3,(H2,23,25).
What are the key properties of 6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine?
6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine has a molecular weight of 364.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-fluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine is sourced from PubChem (CID 25156856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).