7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine

C21H17F5N4 — CID 68658838

IUPAC7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(c2ccc(F)c(F)c2)c2ccc(-c3ccc(C(F)F)nn3)c(F)c2C1
InChIInChI=1S/C21H17F5N4/c1-29-8-9-30(12-2-4-15(22)16(23)10-12)19-7-3-13(20(24)14(19)11-29)17-5-6-18(21(25)26)28-27-17/h2-7,10,21H,8-9,11H2,1H3
InChIKeyLXFMGCFHROFTFJ-UHFFFAOYSA-N
MW420.39 g/mol
LogP5.08
Rot. Bonds3

About 7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine

7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 68658838) has the molecular formula C21H17F5N4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID68658838
Molecular FormulaC21H17F5N4
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(c2ccc(F)c(F)c2)c2ccc(-c3ccc(C(F)F)nn3)c(F)c2C1
InChIInChI=1S/C21H17F5N4/c1-29-8-9-30(12-2-4-15(22)16(23)10-12)19-7-3-13(20(24)14(19)11-29)17-5-6-18(21(25)26)28-27-17/h2-7,10,21H,8-9,11H2,1H3
InChIKeyLXFMGCFHROFTFJ-UHFFFAOYSA-N
XLogP5.08
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[5-(2,5-difluorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine
CID 66965071
5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964900
9-fluoro-5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964885
5-(2,4-difluorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 66963777
3-(2,4-difluorophenyl)-6-propan-2-ylpyridazine
CID 67473570
1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine
CID 68554624
1-[4-(4-amino-7-methyl-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[[5-(difluoromethyl)-2-fluorophenyl]methyl]imidazolidin-2-one
CID 126711932
2-bromo-4-(3,4-difluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole
CID 134400664
6-(4-chlorophenyl)-10-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979526
1-(2-fluorophenyl)-4-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine
CID 68561197
3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 130431117
1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one
CID 68557873

Frequently Asked Questions

What is the IUPAC name of 7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 68658838) is 7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine is CN1CCN(c2ccc(F)c(F)c2)c2ccc(-c3ccc(C(F)F)nn3)c(F)c2C1.
What is the InChIKey of 7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is LXFMGCFHROFTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N4/c1-29-8-9-30(12-2-4-15(22)16(23)10-12)19-7-3-13(20(24)14(19)11-29)17-5-6-18(21(25)26)28-27-17/h2-7,10,21H,8-9,11H2,1H3.
What are the key properties of 7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 420.39 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(difluoromethyl)pyridazin-3-yl]-1-(3,4-difluorophenyl)-6-fluoro-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 68658838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).