5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine

C21H16F3N3 — CID 66963408

IUPAC5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine
SMILESCN1CC=C(c2cc(F)cc(F)c2)c2cc(F)c(-c3cccnn3)cc2C1
InChIInChI=1S/C21H16F3N3/c1-27-6-4-17(13-7-15(22)10-16(23)8-13)18-11-20(24)19(9-14(18)12-27)21-3-2-5-25-26-21/h2-5,7-11H,6,12H2,1H3
InChIKeyZKQXJEXFNYDJKQ-UHFFFAOYSA-N
MW367.37 g/mol
LogP4.44
Rot. Bonds2

About 5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine

5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine (PubChem CID 66963408) has the molecular formula C21H16F3N3 and a molecular weight of 367.37 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine
PubChem CID66963408
Molecular FormulaC21H16F3N3
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine
SMILESCN1CC=C(c2cc(F)cc(F)c2)c2cc(F)c(-c3cccnn3)cc2C1
InChIInChI=1S/C21H16F3N3/c1-27-6-4-17(13-7-15(22)10-16(23)8-13)18-11-20(24)19(9-14(18)12-27)21-3-2-5-25-26-21/h2-5,7-11H,6,12H2,1H3
InChIKeyZKQXJEXFNYDJKQ-UHFFFAOYSA-N
XLogP4.44
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine?
The IUPAC name of 5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine (CID 66963408) is 5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine.
What is the SMILES notation for 5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine?
The canonical SMILES for 5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine is CN1CC=C(c2cc(F)cc(F)c2)c2cc(F)c(-c3cccnn3)cc2C1.
What is the InChIKey of 5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine?
The InChIKey is ZKQXJEXFNYDJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3/c1-27-6-4-17(13-7-15(22)10-16(23)8-13)18-11-20(24)19(9-14(18)12-27)21-3-2-5-25-26-21/h2-5,7-11H,6,12H2,1H3.
What are the key properties of 5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine?
5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine has a molecular weight of 367.37 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-7-fluoro-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine is sourced from PubChem (CID 66963408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).