2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid

C19H24F3N5O4 — CID 155839766

IUPAC2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cccnn1CC1CN(CC2CCOC2)Cc2nccn2C1
InChIInChI=1S/C17H23N5O2.C2HF3O2/c23-17-2-1-4-19-22(17)11-15-9-20(8-14-3-7-24-13-14)12-16-18-5-6-21(16)10-15;3-2(4,5)1(6)7/h1-2,4-6,14-15H,3,7-13H2;(H,6,7)
InChIKeyFERKAFDMINSPMZ-UHFFFAOYSA-N
MW443.43 g/mol
LogP1.24
Rot. Bonds4

About 2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid

2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155839766) has the molecular formula C19H24F3N5O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID155839766
Molecular FormulaC19H24F3N5O4
Molecular Weight443.43 g/mol
Exact Mass443.18
IUPAC Name2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cccnn1CC1CN(CC2CCOC2)Cc2nccn2C1
InChIInChI=1S/C17H23N5O2.C2HF3O2/c23-17-2-1-4-19-22(17)11-15-9-20(8-14-3-7-24-13-14)12-16-18-5-6-21(16)10-15;3-2(4,5)1(6)7/h1-2,4-6,14-15H,3,7-13H2;(H,6,7)
InChIKeyFERKAFDMINSPMZ-UHFFFAOYSA-N
XLogP1.24
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid (CID 155839766) is 2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1cccnn1CC1CN(CC2CCOC2)Cc2nccn2C1.
What is the InChIKey of 2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is FERKAFDMINSPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.C2HF3O2/c23-17-2-1-4-19-22(17)11-15-9-20(8-14-3-7-24-13-14)12-16-18-5-6-21(16)10-15;3-2(4,5)1(6)7/h1-2,4-6,14-15H,3,7-13H2;(H,6,7).
What are the key properties of 2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 443.43 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).