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

C21H19F2N3O — CID 66964898

IUPAC9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCc1ccc(Oc2ccc3c(c2F)CNCCC3c2ccccc2F)nn1
InChIInChI=1S/C21H19F2N3O/c1-13-6-9-20(26-25-13)27-19-8-7-14-15(16-4-2-3-5-18(16)22)10-11-24-12-17(14)21(19)23/h2-9,15,24H,10-12H2,1H3
InChIKeyGCXYSTPPDYKENT-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.48
Rot. Bonds3

About 9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine

9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 66964898) has the molecular formula C21H19F2N3O and a molecular weight of 367.40 g/mol. Its IUPAC name is 9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID66964898
Molecular FormulaC21H19F2N3O
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Name9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCc1ccc(Oc2ccc3c(c2F)CNCCC3c2ccccc2F)nn1
InChIInChI=1S/C21H19F2N3O/c1-13-6-9-20(26-25-13)27-19-8-7-14-15(16-4-2-3-5-18(16)22)10-11-24-12-17(14)21(19)23/h2-9,15,24H,10-12H2,1H3
InChIKeyGCXYSTPPDYKENT-UHFFFAOYSA-N
XLogP4.48
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[9-fluoro-5-(2-fluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]pyridazin-3-amine
CID 66964229
9-fluoro-8-(6-methylpyridazin-3-yl)-5-phenyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66965051
5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66964918
5-(2-fluorophenyl)-8-pyridazin-3-yloxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66963705
9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66963641
4-(2-fluorophenoxy)-6-methyl-2-piperidin-4-ylpyrimidine
CID 175662265
3-methyl-6-[(3S)-pyrrolidin-3-yl]oxypyridazine
CID 71638804
4-(2-fluorophenyl)piperidine;molecular hydrogen
CID 156796206
[2-(6-methylpyridazin-3-yl)oxyphenyl]methanol
CID 107713519
4-[[2-(3-fluoro-2-methylphenoxy)phenyl]methyl]piperidine
CID 18669393
3-(2-fluorophenyl)-4-propan-2-ylpiperidine
CID 79455121
4-(3-fluoro-2-methylsulfanylphenyl)piperidine
CID 117324169

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 66964898) is 9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine is Cc1ccc(Oc2ccc3c(c2F)CNCCC3c2ccccc2F)nn1.
What is the InChIKey of 9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is GCXYSTPPDYKENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O/c1-13-6-9-20(26-25-13)27-19-8-7-14-15(16-4-2-3-5-18(16)22)10-11-24-12-17(14)21(19)23/h2-9,15,24H,10-12H2,1H3.
What are the key properties of 9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 367.40 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 66964898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).