7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

C15H24N4O2S — CID 97467021

IUPAC7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESO=S(=O)(C1CC1)N1CCc2ncc(CN3CCCC3)n2CC1
InChIInChI=1S/C15H24N4O2S/c20-22(21,14-3-4-14)18-8-5-15-16-11-13(19(15)10-9-18)12-17-6-1-2-7-17/h11,14H,1-10,12H2
InChIKeyJQKCQLUSJZNODA-UHFFFAOYSA-N
MW324.45 g/mol
LogP0.83
Rot. Bonds4

About 7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 97467021) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID97467021
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESO=S(=O)(C1CC1)N1CCc2ncc(CN3CCCC3)n2CC1
InChIInChI=1S/C15H24N4O2S/c20-22(21,14-3-4-14)18-8-5-15-16-11-13(19(15)10-9-18)12-17-6-1-2-7-17/h11,14H,1-10,12H2
InChIKeyJQKCQLUSJZNODA-UHFFFAOYSA-N
XLogP0.83
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
CID 97390202
7-(oxolan-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 131662682
[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone
CID 97390206
2-cyclopropyl-1-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
CID 97467064
7-(oxolan-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155843098
3-[(4-cyclohexylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine
CID 90572032
3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile
CID 97466999
7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155836686
7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155860041
9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382244
4-[[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine
CID 134076251
1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 165435705

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 97467021) is 7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is O=S(=O)(C1CC1)N1CCc2ncc(CN3CCCC3)n2CC1.
What is the InChIKey of 7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is JQKCQLUSJZNODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c20-22(21,14-3-4-14)18-8-5-15-16-11-13(19(15)10-9-18)12-17-6-1-2-7-17/h11,14H,1-10,12H2.
What are the key properties of 7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 324.45 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 97467021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).