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

C16H25N3O4S — CID 97476864

IUPAC1-[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1Cc2cncn2C[C@@H](COCC2CCC2)C1
InChIInChI=1S/C16H25N3O4S/c1-24(21,22)11-16(20)18-6-14(10-23-9-13-3-2-4-13)7-19-12-17-5-15(19)8-18/h5,12-14H,2-4,6-11H2,1H3/t14-/m0/s1
InChIKeySMKDHYZKAYNPJD-AWEZNQCLSA-N
MW355.46 g/mol
LogP0.70
Rot. Bonds6

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

1-[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone (PubChem CID 97476864) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
PubChem CID97476864
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name1-[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1Cc2cncn2C[C@@H](COCC2CCC2)C1
InChIInChI=1S/C16H25N3O4S/c1-24(21,22)11-16(20)18-6-14(10-23-9-13-3-2-4-13)7-19-12-17-5-15(19)8-18/h5,12-14H,2-4,6-11H2,1H3/t14-/m0/s1
InChIKeySMKDHYZKAYNPJD-AWEZNQCLSA-N
XLogP0.70
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone (CID 97476864) is 1-[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1Cc2cncn2C[C@@H](COCC2CCC2)C1.
What is the InChIKey of 1-[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
The InChIKey is SMKDHYZKAYNPJD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-24(21,22)11-16(20)18-6-14(10-23-9-13-3-2-4-13)7-19-12-17-5-15(19)8-18/h5,12-14H,2-4,6-11H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
1-[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone has a molecular weight of 355.46 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 97476864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).