1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone

C15H25N3O4S — CID 97477815

IUPAC1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
SMILESCC(C)COC[C@H]1CN(C(=O)CS(C)(=O)=O)Cc2cncn2C1
InChIInChI=1S/C15H25N3O4S/c1-12(2)8-22-9-13-5-17(15(19)10-23(3,20)21)7-14-4-16-11-18(14)6-13/h4,11-13H,5-10H2,1-3H3/t13-/m0/s1
InChIKeyDACBWKZMDSHBBU-ZDUSSCGKSA-N
MW343.45 g/mol
LogP0.56
Rot. Bonds6

About 1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone

1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone (PubChem CID 97477815) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
PubChem CID97477815
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Name1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
SMILESCC(C)COC[C@H]1CN(C(=O)CS(C)(=O)=O)Cc2cncn2C1
InChIInChI=1S/C15H25N3O4S/c1-12(2)8-22-9-13-5-17(15(19)10-23(3,20)21)7-14-4-16-11-18(14)6-13/h4,11-13H,5-10H2,1-3H3/t13-/m0/s1
InChIKeyDACBWKZMDSHBBU-ZDUSSCGKSA-N
XLogP0.56
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone (CID 97477815) is 1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone is CC(C)COC[C@H]1CN(C(=O)CS(C)(=O)=O)Cc2cncn2C1.
What is the InChIKey of 1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
The InChIKey is DACBWKZMDSHBBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-12(2)8-22-9-13-5-17(15(19)10-23(3,20)21)7-14-4-16-11-18(14)6-13/h4,11-13H,5-10H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone has a molecular weight of 343.45 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 97477815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).