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

C16H25N3O4S — CID 133141687

IUPAC1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1Cc2cncn2CC(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
InChIKeySMKDHYZKAYNPJD-UHFFFAOYSA-N
MW355.46 g/mol
LogP0.70
Rot. Bonds6

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

1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone (PubChem CID 133141687) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
PubChem CID133141687
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1Cc2cncn2CC(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
InChIKeySMKDHYZKAYNPJD-UHFFFAOYSA-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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Related Compounds

1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
CID 97474682
2-methylsulfonyl-1-[(5R)-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone
CID 124783213
6-(cyclobutylmethoxymethyl)-8-(cyclobutylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832299
2-[[(6R)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97487224
1-[(7R)-7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone
CID 97368207
2-cyclopropyl-1-[(6S)-6-(pyridin-4-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97474718
1-[4-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-methylsulfonylethanone
CID 131662817
1-[(4S)-4-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-methylsulfonylethanone
CID 97368146
2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 131648100
1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid
CID 155860400
2-cyclopropyl-1-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 131641850
1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone
CID 133139829

Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone (CID 133141687) is 1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1Cc2cncn2CC(COCC2CCC2)C1.
What is the InChIKey of 1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
The InChIKey is SMKDHYZKAYNPJD-UHFFFAOYSA-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.
What are the key properties of 1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
1-[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-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 133141687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).