5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine

C21H19F2N3 — CID 66964918

IUPAC5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCc1ccc(-c2ccc3c(c2)CNCCC3c2cccc(F)c2F)nn1
InChIInChI=1S/C21H19F2N3/c1-13-5-8-20(26-25-13)14-6-7-16-15(11-14)12-24-10-9-17(16)18-3-2-4-19(22)21(18)23/h2-8,11,17,24H,9-10,12H2,1H3
InChIKeyXIOAVGOTKLGKAA-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.36
Rot. Bonds2

About 5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine

5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 66964918) has the molecular formula C21H19F2N3 and a molecular weight of 351.40 g/mol. Its IUPAC name is 5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID66964918
Molecular FormulaC21H19F2N3
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCc1ccc(-c2ccc3c(c2)CNCCC3c2cccc(F)c2F)nn1
InChIInChI=1S/C21H19F2N3/c1-13-5-8-20(26-25-13)14-6-7-16-15(11-14)12-24-10-9-17(16)18-3-2-4-19(22)21(18)23/h2-8,11,17,24H,9-10,12H2,1H3
InChIKeyXIOAVGOTKLGKAA-UHFFFAOYSA-N
XLogP4.36
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine with MolForge

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Related Compounds

6-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]pyridazin-3-amine
CID 66964886
9-fluoro-8-(6-methylpyridazin-3-yl)-5-phenyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66965051
9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66964898
5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964444
4-(4-methylphenyl)-7-(6-methylpyridazin-3-yl)-1,2,3,4-tetrahydroquinoline
CID 66789935
5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid
CID 131732588
5-(2-fluorophenyl)-8-pyridazin-3-yloxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66963705
5-(3-fluoro-1H-indol-5-yl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66965265
5-(2,6-difluorophenyl)-7-fluoro-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66965286
5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964763
[6-[5-(2-fluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-yl]methanol
CID 66964321
5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol
CID 66965204

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 66964918) is 5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine is Cc1ccc(-c2ccc3c(c2)CNCCC3c2cccc(F)c2F)nn1.
What is the InChIKey of 5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is XIOAVGOTKLGKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3/c1-13-5-8-20(26-25-13)14-6-7-16-15(11-14)12-24-10-9-17(16)18-3-2-4-19(22)21(18)23/h2-8,11,17,24H,9-10,12H2,1H3.
What are the key properties of 5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 351.40 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 66964918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).