7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C21H15F3N4O — CID 53323293

IUPAC7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cccnn3)c1)=N2
InChIInChI=1S/C21H15F3N4O/c1-12-8-18-19(10-15(12)21(22,23)24)27-20(29)11-17(26-18)14-5-2-4-13(9-14)16-6-3-7-25-28-16/h2-10H,11H2,1H3,(H,27,29)
InChIKeyOBJUJKUDVGWCOZ-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.93
Rot. Bonds2

About 7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 53323293) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID53323293
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cccnn3)c1)=N2
InChIInChI=1S/C21H15F3N4O/c1-12-8-18-19(10-15(12)21(22,23)24)27-20(29)11-17(26-18)14-5-2-4-13(9-14)16-6-3-7-25-28-16/h2-10H,11H2,1H3,(H,27,29)
InChIKeyOBJUJKUDVGWCOZ-UHFFFAOYSA-N
XLogP4.93
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317875
7-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548795
7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 53324292
7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 118586682
4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 162594614
7-methoxy-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 11269885
7-cyclopropyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317987
7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317404
7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613252
4-(3-bromophenyl)-7-(dimethylamino)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 67361924
8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317570
7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613438

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 53323293) is 7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cccnn3)c1)=N2.
What is the InChIKey of 7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is OBJUJKUDVGWCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c1-12-8-18-19(10-15(12)21(22,23)24)27-20(29)11-17(26-18)14-5-2-4-13(9-14)16-6-3-7-25-28-16/h2-10H,11H2,1H3,(H,27,29).
What are the key properties of 7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 396.37 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 53323293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).