5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine

C22H16F5N3 — CID 66964603

IUPAC5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine
SMILESCN1CC=C(c2ccc(F)cc2F)c2ccc(-c3ccc(C(F)(F)F)nn3)cc2C1
InChIInChI=1S/C22H16F5N3/c1-30-9-8-17(18-5-3-15(23)11-19(18)24)16-4-2-13(10-14(16)12-30)20-6-7-21(29-28-20)22(25,26)27/h2-8,10-11H,9,12H2,1H3
InChIKeyNLPFVOYUWFUMRZ-UHFFFAOYSA-N
MW417.38 g/mol
LogP5.32
Rot. Bonds2

About 5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine

5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine (PubChem CID 66964603) has the molecular formula C22H16F5N3 and a molecular weight of 417.38 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine
PubChem CID66964603
Molecular FormulaC22H16F5N3
Molecular Weight417.38 g/mol
Exact Mass417.13
IUPAC Name5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine
SMILESCN1CC=C(c2ccc(F)cc2F)c2ccc(-c3ccc(C(F)(F)F)nn3)cc2C1
InChIInChI=1S/C22H16F5N3/c1-30-9-8-17(18-5-3-15(23)11-19(18)24)16-4-2-13(10-14(16)12-30)20-6-7-21(29-28-20)22(25,26)27/h2-8,10-11H,9,12H2,1H3
InChIKeyNLPFVOYUWFUMRZ-UHFFFAOYSA-N
XLogP5.32
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine
CID 66964749
6-[5-(1-fluoronaphthalen-2-yl)-2-methyl-1,3-dihydro-2-benzazepin-8-yl]pyridazin-3-amine
CID 66965132
5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine
CID 66964527
8-bromo-5-(4-fluorophenyl)-2-methyl-1,3-dihydro-2-benzazepine
CID 66965181
(2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 162328219
2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine
CID 91493193
5-(1-benzothiophen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine
CID 66963822
6-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-2-benzazepin-8-yl]pyridazin-3-amine
CID 66965196
2-methyl-5-(4-methylphenyl)-1,3-dihydro-2-benzazepin-8-ol
CID 125480983
3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67762061
5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 66965239
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-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine?
The IUPAC name of 5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine (CID 66964603) is 5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine.
What is the SMILES notation for 5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine?
The canonical SMILES for 5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine is CN1CC=C(c2ccc(F)cc2F)c2ccc(-c3ccc(C(F)(F)F)nn3)cc2C1.
What is the InChIKey of 5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine?
The InChIKey is NLPFVOYUWFUMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N3/c1-30-9-8-17(18-5-3-15(23)11-19(18)24)16-4-2-13(10-14(16)12-30)20-6-7-21(29-28-20)22(25,26)27/h2-8,10-11H,9,12H2,1H3.
What are the key properties of 5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine?
5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine has a molecular weight of 417.38 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine is sourced from PubChem (CID 66964603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).