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

C15H23N3O4S — CID 97474682

IUPAC1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1Cc2cncn2C[C@H](COCC2CC2)C1
InChIInChI=1S/C15H23N3O4S/c1-23(20,21)10-15(19)17-5-13(9-22-8-12-2-3-12)6-18-11-16-4-14(18)7-17/h4,11-13H,2-3,5-10H2,1H3/t13-/m1/s1
InChIKeyHILGLVQEYSPALU-CYBMUJFWSA-N
MW341.43 g/mol
LogP0.31
Rot. Bonds6

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

1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone (PubChem CID 97474682) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
PubChem CID97474682
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1Cc2cncn2C[C@H](COCC2CC2)C1
InChIInChI=1S/C15H23N3O4S/c1-23(20,21)10-15(19)17-5-13(9-22-8-12-2-3-12)6-18-11-16-4-14(18)7-17/h4,11-13H,2-3,5-10H2,1H3/t13-/m1/s1
InChIKeyHILGLVQEYSPALU-CYBMUJFWSA-N
XLogP0.31
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone
CID 133141687
2-methylsulfonyl-1-[(5R)-5-(oxan-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone
CID 124783213
1-[(7R)-7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methylsulfonylethanone
CID 97368207
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-cyclopropyl-1-[(6S)-6-(pyridin-4-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97474718
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-[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
6-(cyclopropylmethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 131648823
2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 131648100
6-(cyclobutylmethoxymethyl)-8-(cyclobutylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832299

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone (CID 97474682) is 1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1Cc2cncn2C[C@H](COCC2CC2)C1.
What is the InChIKey of 1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
The InChIKey is HILGLVQEYSPALU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-23(20,21)10-15(19)17-5-13(9-22-8-12-2-3-12)6-18-11-16-4-14(18)7-17/h4,11-13H,2-3,5-10H2,1H3/t13-/m1/s1.
What are the key properties of 1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone?
1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone has a molecular weight of 341.43 g/mol, XLogP of 0.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 97474682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).