(6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C12H21N3O3S — CID 97475579

IUPAC(6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCCCS(=O)(=O)N1Cc2cncn2C[C@H](COC)C1
InChIInChI=1S/C12H21N3O3S/c1-3-4-19(16,17)15-7-11(9-18-2)6-14-10-13-5-12(14)8-15/h5,10-11H,3-4,6-9H2,1-2H3/t11-/m0/s1
InChIKeyDJDCKKYLEASHCG-NSHDSACASA-N
MW287.38 g/mol
LogP0.70
Rot. Bonds5

About (6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

(6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 97475579) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is (6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID97475579
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name(6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCCCS(=O)(=O)N1Cc2cncn2C[C@H](COC)C1
InChIInChI=1S/C12H21N3O3S/c1-3-4-19(16,17)15-7-11(9-18-2)6-14-10-13-5-12(14)8-15/h5,10-11H,3-4,6-9H2,1-2H3/t11-/m0/s1
InChIKeyDJDCKKYLEASHCG-NSHDSACASA-N
XLogP0.70
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of (6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 97475579) is (6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for (6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for (6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is CCCS(=O)(=O)N1Cc2cncn2C[C@H](COC)C1.
What is the InChIKey of (6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is DJDCKKYLEASHCG-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-3-4-19(16,17)15-7-11(9-18-2)6-14-10-13-5-12(14)8-15/h5,10-11H,3-4,6-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
(6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 287.38 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(methoxymethyl)-8-propylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97475579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).