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

C13H20N4O3S — CID 118739605

IUPAC1-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one
SMILESCS(=O)(=O)N1Cc2nccn2CC(CN2CCCC2=O)C1
InChIInChI=1S/C13H20N4O3S/c1-21(19,20)17-9-11(8-16-5-2-3-13(16)18)7-15-6-4-14-12(15)10-17/h4,6,11H,2-3,5,7-10H2,1H3
InChIKeyHOXVVOKZLLKBBN-UHFFFAOYSA-N
MW312.40 g/mol
LogP-0.10
Rot. Bonds3

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

1-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one (PubChem CID 118739605) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one
PubChem CID118739605
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name1-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one
SMILESCS(=O)(=O)N1Cc2nccn2CC(CN2CCCC2=O)C1
InChIInChI=1S/C13H20N4O3S/c1-21(19,20)17-9-11(8-16-5-2-3-13(16)18)7-15-6-4-14-12(15)10-17/h4,6,11H,2-3,5,7-10H2,1H3
InChIKeyHOXVVOKZLLKBBN-UHFFFAOYSA-N
XLogP-0.10
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-Ethylsulfonyl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739158
8-Methylsulfonyl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739165
N-[2-oxo-2-[6-[(2-oxopyrrolidin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethyl]acetamide
CID 118740932
8-Propylsulfonyl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118743103
1-{2-[9-isopropyl-6,7-dihydro-5H-imidazo[1,2-a][1,4]diazepin-8(9H)-yl]-2-oxoethyl}-2-pyrrolidinone
CID 124049512
1-[2-(9-Ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl)-2-oxoethyl]pyrrolidin-2-one
CID 132335077
[1-[2-(2-Methylimidazol-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676270
[1-[(1-Methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676294
[1-(3-Imidazol-1-ylpropyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676429
1-[2-(2-Methylimidazol-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714674
1-[(1-Methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714698
1-{2-[9-(2-Methylpropyl)-5H,6H,7H,8H,9H-imidazo[1,2-A][1,4]diazepin-8-YL]-2-oxoethyl}pyrrolidin-2-one
CID 124038585

Frequently Asked Questions

What is the IUPAC name of 1-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one (CID 118739605) is 1-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one is CS(=O)(=O)N1Cc2nccn2CC(CN2CCCC2=O)C1.
What is the InChIKey of 1-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one?
The InChIKey is HOXVVOKZLLKBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-21(19,20)17-9-11(8-16-5-2-3-13(16)18)7-15-6-4-14-12(15)10-17/h4,6,11H,2-3,5,7-10H2,1H3.
What are the key properties of 1-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one?
1-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one has a molecular weight of 312.40 g/mol, XLogP of -0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 118739605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).