5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine

C22H22FN3O — CID 66964830

IUPAC5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine
SMILESCc1ccc(Oc2ccc3c(c2)CN(C)CCC3c2ccccc2F)nn1
InChIInChI=1S/C22H22FN3O/c1-15-7-10-22(25-24-15)27-17-8-9-18-16(13-17)14-26(2)12-11-19(18)20-5-3-4-6-21(20)23/h3-10,13,19H,11-12,14H2,1-2H3
InChIKeyYKSXWGXLGLKTRS-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.68
Rot. Bonds3

About 5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine

5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 66964830) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID66964830
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine
SMILESCc1ccc(Oc2ccc3c(c2)CN(C)CCC3c2ccccc2F)nn1
InChIInChI=1S/C22H22FN3O/c1-15-7-10-22(25-24-15)27-17-8-9-18-16(13-17)14-26(2)12-11-19(18)20-5-3-4-6-21(20)23/h3-10,13,19H,11-12,14H2,1-2H3
InChIKeyYKSXWGXLGLKTRS-UHFFFAOYSA-N
XLogP4.68
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine (CID 66964830) is 5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine is Cc1ccc(Oc2ccc3c(c2)CN(C)CCC3c2ccccc2F)nn1.
What is the InChIKey of 5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is YKSXWGXLGLKTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-15-7-10-22(25-24-15)27-17-8-9-18-16(13-17)14-26(2)12-11-19(18)20-5-3-4-6-21(20)23/h3-10,13,19H,11-12,14H2,1-2H3.
What are the key properties of 5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine?
5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 363.44 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)oxy-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 66964830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).