2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one

C16H16FN7O — CID 118739342

IUPAC2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
SMILESO=c1cccnn1CC1CN(c2ncc(F)cn2)Cc2nccn2C1
InChIInChI=1S/C16H16FN7O/c17-13-6-19-16(20-7-13)23-9-12(8-22-5-4-18-14(22)11-23)10-24-15(25)2-1-3-21-24/h1-7,12H,8-11H2
InChIKeyXUNHCAKPNYYVNP-UHFFFAOYSA-N
MW341.35 g/mol
LogP0.71
Rot. Bonds3

About 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one

2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one (PubChem CID 118739342) has the molecular formula C16H16FN7O and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
PubChem CID118739342
Molecular FormulaC16H16FN7O
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
SMILESO=c1cccnn1CC1CN(c2ncc(F)cn2)Cc2nccn2C1
InChIInChI=1S/C16H16FN7O/c17-13-6-19-16(20-7-13)23-9-12(8-22-5-4-18-14(22)11-23)10-24-15(25)2-1-3-21-24/h1-7,12H,8-11H2
InChIKeyXUNHCAKPNYYVNP-UHFFFAOYSA-N
XLogP0.71
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one?
The IUPAC name of 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one (CID 118739342) is 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one?
The canonical SMILES for 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one is O=c1cccnn1CC1CN(c2ncc(F)cn2)Cc2nccn2C1.
What is the InChIKey of 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one?
The InChIKey is XUNHCAKPNYYVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN7O/c17-13-6-19-16(20-7-13)23-9-12(8-22-5-4-18-14(22)11-23)10-24-15(25)2-1-3-21-24/h1-7,12H,8-11H2.
What are the key properties of 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one?
2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one has a molecular weight of 341.35 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 118739342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).