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

C13H21N3O3S — CID 97475353

IUPAC(6S)-6-(cyclopropylmethoxymethyl)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCS(=O)(=O)N1Cc2cncn2C[C@H](COCC2CC2)C1
InChIInChI=1S/C13H21N3O3S/c1-20(17,18)16-6-12(9-19-8-11-2-3-11)5-15-10-14-4-13(15)7-16/h4,10-12H,2-3,5-9H2,1H3/t12-/m0/s1
InChIKeyWQYXEEMGDXNASS-LBPRGKRZSA-N
MW299.40 g/mol
LogP0.70
Rot. Bonds5

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

(6S)-6-(cyclopropylmethoxymethyl)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 97475353) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (6S)-6-(cyclopropylmethoxymethyl)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(6S)-6-(cyclopropylmethoxymethyl)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID97475353
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(6S)-6-(cyclopropylmethoxymethyl)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCS(=O)(=O)N1Cc2cncn2C[C@H](COCC2CC2)C1
InChIInChI=1S/C13H21N3O3S/c1-20(17,18)16-6-12(9-19-8-11-2-3-11)5-15-10-14-4-13(15)7-16/h4,10-12H,2-3,5-9H2,1H3/t12-/m0/s1
InChIKeyWQYXEEMGDXNASS-LBPRGKRZSA-N
XLogP0.70
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
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-(cyclopropylmethoxymethyl)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of (6S)-6-(cyclopropylmethoxymethyl)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 97475353) is (6S)-6-(cyclopropylmethoxymethyl)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for (6S)-6-(cyclopropylmethoxymethyl)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for (6S)-6-(cyclopropylmethoxymethyl)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is CS(=O)(=O)N1Cc2cncn2C[C@H](COCC2CC2)C1.
What is the InChIKey of (6S)-6-(cyclopropylmethoxymethyl)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is WQYXEEMGDXNASS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-20(17,18)16-6-12(9-19-8-11-2-3-11)5-15-10-14-4-13(15)7-16/h4,10-12H,2-3,5-9H2,1H3/t12-/m0/s1.
What are the key properties of (6S)-6-(cyclopropylmethoxymethyl)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
(6S)-6-(cyclopropylmethoxymethyl)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 299.40 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-(cyclopropylmethoxymethyl)-8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97475353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).