10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one

C13H16N2O4S — CID 82008083

IUPAC10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
SMILESCN1c2cccc(S(C)(=O)=O)c2NC(=O)C2COCC21
InChIInChI=1S/C13H16N2O4S/c1-15-9-4-3-5-11(20(2,17)18)12(9)14-13(16)8-6-19-7-10(8)15/h3-5,8,10H,6-7H2,1-2H3,(H,14,16)
InChIKeyWLCSUQPBPYGCSU-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.49
Rot. Bonds1

About 10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one

10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one (PubChem CID 82008083) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
PubChem CID82008083
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
SMILESCN1c2cccc(S(C)(=O)=O)c2NC(=O)C2COCC21
InChIInChI=1S/C13H16N2O4S/c1-15-9-4-3-5-11(20(2,17)18)12(9)14-13(16)8-6-19-7-10(8)15/h3-5,8,10H,6-7H2,1-2H3,(H,14,16)
InChIKeyWLCSUQPBPYGCSU-UHFFFAOYSA-N
XLogP0.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The IUPAC name of 10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one (CID 82008083) is 10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The canonical SMILES for 10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one is CN1c2cccc(S(C)(=O)=O)c2NC(=O)C2COCC21.
What is the InChIKey of 10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The InChIKey is WLCSUQPBPYGCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-15-9-4-3-5-11(20(2,17)18)12(9)14-13(16)8-6-19-7-10(8)15/h3-5,8,10H,6-7H2,1-2H3,(H,14,16).
What are the key properties of 10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one has a molecular weight of 296.35 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-6-methylsulfonyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 82008083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).