2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one

C17H16F3N3O2 — CID 58234909

IUPAC2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one
SMILESCn1nc(-c2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)ccc1=O
InChIInChI=1S/C17H16F3N3O2/c1-22-15(24)5-4-14(21-22)13-3-2-11-6-8-23(9-7-12(11)10-13)16(25)17(18,19)20/h2-5,10H,6-9H2,1H3
InChIKeySJIFZNLUSUAYBF-UHFFFAOYSA-N
MW351.33 g/mol
LogP1.94
Rot. Bonds1

About 2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one

2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one (PubChem CID 58234909) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one
PubChem CID58234909
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one
SMILESCn1nc(-c2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)ccc1=O
InChIInChI=1S/C17H16F3N3O2/c1-22-15(24)5-4-14(21-22)13-3-2-11-6-8-23(9-7-12(11)10-13)16(25)17(18,19)20/h2-5,10H,6-9H2,1H3
InChIKeySJIFZNLUSUAYBF-UHFFFAOYSA-N
XLogP1.94
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one?
The IUPAC name of 2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one (CID 58234909) is 2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one?
The canonical SMILES for 2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one is Cn1nc(-c2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)ccc1=O.
What is the InChIKey of 2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one?
The InChIKey is SJIFZNLUSUAYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-22-15(24)5-4-14(21-22)13-3-2-11-6-8-23(9-7-12(11)10-13)16(25)17(18,19)20/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one?
2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one has a molecular weight of 351.33 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one is sourced from PubChem (CID 58234909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).