1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine

C13H22N2O2S — CID 130375307

IUPAC1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine
SMILESCC(C)c1cn(C)c2c1CN(S(C)(=O)=O)CCC2
InChIInChI=1S/C13H22N2O2S/c1-10(2)11-8-14(3)13-6-5-7-15(9-12(11)13)18(4,16)17/h8,10H,5-7,9H2,1-4H3
InChIKeyRILLVUFFQZGXAJ-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.86
Rot. Bonds2

About 1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine

1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine (PubChem CID 130375307) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine.

Molecular Properties

Compound Name1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine
PubChem CID130375307
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine
SMILESCC(C)c1cn(C)c2c1CN(S(C)(=O)=O)CCC2
InChIInChI=1S/C13H22N2O2S/c1-10(2)11-8-14(3)13-6-5-7-15(9-12(11)13)18(4,16)17/h8,10H,5-7,9H2,1-4H3
InChIKeyRILLVUFFQZGXAJ-UHFFFAOYSA-N
XLogP1.86
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine?
The IUPAC name of 1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine (CID 130375307) is 1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine.
What is the SMILES notation for 1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine?
The canonical SMILES for 1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine is CC(C)c1cn(C)c2c1CN(S(C)(=O)=O)CCC2.
What is the InChIKey of 1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine?
The InChIKey is RILLVUFFQZGXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-10(2)11-8-14(3)13-6-5-7-15(9-12(11)13)18(4,16)17/h8,10H,5-7,9H2,1-4H3.
What are the key properties of 1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine?
1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine has a molecular weight of 270.40 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfonyl-3-propan-2-yl-4,6,7,8-tetrahydropyrrolo[3,2-c]azepine is sourced from PubChem (CID 130375307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).