6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one

C20H23F3N4O2 — CID 86885100

IUPAC6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C20H23F3N4O2/c1-15-3-8-18(28)27(24-15)14-19(29)26-10-2-9-25(11-12-26)13-16-4-6-17(7-5-16)20(21,22)23/h3-8H,2,9-14H2,1H3
InChIKeyNJKMFZBZALMBDE-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.31
Rot. Bonds4

About 6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one

6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one (PubChem CID 86885100) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one
PubChem CID86885100
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C20H23F3N4O2/c1-15-3-8-18(28)27(24-15)14-19(29)26-10-2-9-25(11-12-26)13-16-4-6-17(7-5-16)20(21,22)23/h3-8H,2,9-14H2,1H3
InChIKeyNJKMFZBZALMBDE-UHFFFAOYSA-N
XLogP2.31
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one with MolForge

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Related Compounds

1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one
CID 78840368
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 30954023
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 26787483
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78829276
4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78876375
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6-methylpyridazin-3-one
CID 111101960
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78840367
2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838229

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one?
The IUPAC name of 6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one (CID 86885100) is 6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one is Cc1ccc(=O)n(CC(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one?
The InChIKey is NJKMFZBZALMBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-15-3-8-18(28)27(24-15)14-19(29)26-10-2-9-25(11-12-26)13-16-4-6-17(7-5-16)20(21,22)23/h3-8H,2,9-14H2,1H3.
What are the key properties of 6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one?
6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one has a molecular weight of 408.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 86885100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).