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

C13H17N5O3S — CID 118739712

IUPAC2-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one
SMILESCS(=O)(=O)N1Cc2nccn2CC(Cn2ncccc2=O)C1
InChIInChI=1S/C13H17N5O3S/c1-22(20,21)17-8-11(7-16-6-5-14-12(16)10-17)9-18-13(19)3-2-4-15-18/h2-6,11H,7-10H2,1H3
InChIKeyFYUXGEWQQAJVAY-UHFFFAOYSA-N
MW323.38 g/mol
LogP-0.47
Rot. Bonds3

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

2-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one (PubChem CID 118739712) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one
PubChem CID118739712
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name2-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one
SMILESCS(=O)(=O)N1Cc2nccn2CC(Cn2ncccc2=O)C1
InChIInChI=1S/C13H17N5O3S/c1-22(20,21)17-8-11(7-16-6-5-14-12(16)10-17)9-18-13(19)3-2-4-15-18/h2-6,11H,7-10H2,1H3
InChIKeyFYUXGEWQQAJVAY-UHFFFAOYSA-N
XLogP-0.47
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one?
The IUPAC name of 2-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one (CID 118739712) is 2-[(8-methylsulfonyl-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-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one?
The canonical SMILES for 2-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one is CS(=O)(=O)N1Cc2nccn2CC(Cn2ncccc2=O)C1.
What is the InChIKey of 2-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one?
The InChIKey is FYUXGEWQQAJVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-22(20,21)17-8-11(7-16-6-5-14-12(16)10-17)9-18-13(19)3-2-4-15-18/h2-6,11H,7-10H2,1H3.
What are the key properties of 2-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one?
2-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one has a molecular weight of 323.38 g/mol, XLogP of -0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 118739712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).