2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine

C21H21N3O — CID 25156308

IUPAC2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(Oc2ccccc2)c2ccc(-c3cccnn3)cc2C1
InChIInChI=1S/C21H21N3O/c1-24-13-11-21(25-18-6-3-2-4-7-18)19-10-9-16(14-17(19)15-24)20-8-5-12-22-23-20/h2-10,12,14,21H,11,13,15H2,1H3
InChIKeyXFBQVHJXOZFVTN-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.10
Rot. Bonds3

About 2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine

2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 25156308) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID25156308
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(Oc2ccccc2)c2ccc(-c3cccnn3)cc2C1
InChIInChI=1S/C21H21N3O/c1-24-13-11-21(25-18-6-3-2-4-7-18)19-10-9-16(14-17(19)15-24)20-8-5-12-22-23-20/h2-10,12,14,21H,11,13,15H2,1H3
InChIKeyXFBQVHJXOZFVTN-UHFFFAOYSA-N
XLogP4.10
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methoxyphenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 68506660
2-methyl-5-phenoxy-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 25156583
5-(1-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 66964285
2-methyl-4-(1-methylindol-2-yl)-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68997686
5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 25156855
2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile
CID 68502466
6-(2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinolin-4-yl)naphthalene-2-carbonitrile
CID 68998513
6-(2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinolin-4-yl)quinoline
CID 68994315
4-(1-benzofuran-5-yl)-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68995649
4-(5-fluoro-1-benzofuran-2-yl)-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68998758
[6-[5-(2-fluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-yl]methanol
CID 66964321
5-(4-methoxyphenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964582

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine (CID 25156308) is 2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine is CN1CCC(Oc2ccccc2)c2ccc(-c3cccnn3)cc2C1.
What is the InChIKey of 2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is XFBQVHJXOZFVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-24-13-11-21(25-18-6-3-2-4-7-18)19-10-9-16(14-17(19)15-24)20-8-5-12-22-23-20/h2-10,12,14,21H,11,13,15H2,1H3.
What are the key properties of 2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine?
2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 331.42 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 25156308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).