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

C14H19N5O3S — CID 131658566

IUPAC2-[(8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one
SMILESCCS(=O)(=O)N1Cc2nccn2CC(Cn2ncccc2=O)C1
InChIInChI=1S/C14H19N5O3S/c1-2-23(21,22)18-9-12(8-17-7-6-15-13(17)11-18)10-19-14(20)4-3-5-16-19/h3-7,12H,2,8-11H2,1H3
InChIKeyIKCOPMUKBIBVRP-UHFFFAOYSA-N
MW337.41 g/mol
LogP-0.08
Rot. Bonds4

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

2-[(8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one (PubChem CID 131658566) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-[(8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one
PubChem CID131658566
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Name2-[(8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one
SMILESCCS(=O)(=O)N1Cc2nccn2CC(Cn2ncccc2=O)C1
InChIInChI=1S/C14H19N5O3S/c1-2-23(21,22)18-9-12(8-17-7-6-15-13(17)11-18)10-19-14(20)4-3-5-16-19/h3-7,12H,2,8-11H2,1H3
InChIKeyIKCOPMUKBIBVRP-UHFFFAOYSA-N
XLogP-0.08
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one?
The IUPAC name of 2-[(8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one (CID 131658566) is 2-[(8-ethylsulfonyl-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-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one?
The canonical SMILES for 2-[(8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one is CCS(=O)(=O)N1Cc2nccn2CC(Cn2ncccc2=O)C1.
What is the InChIKey of 2-[(8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one?
The InChIKey is IKCOPMUKBIBVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-2-23(21,22)18-9-12(8-17-7-6-15-13(17)11-18)10-19-14(20)4-3-5-16-19/h3-7,12H,2,8-11H2,1H3.
What are the key properties of 2-[(8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one?
2-[(8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one has a molecular weight of 337.41 g/mol, XLogP of -0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 131658566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).