1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

C10H15N3O2S — CID 97383560

IUPAC1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCN1CCN(S(C)(=O)=O)Cc2cccnc21
InChIInChI=1S/C10H15N3O2S/c1-12-6-7-13(16(2,14)15)8-9-4-3-5-11-10(9)12/h3-5H,6-8H2,1-2H3
InChIKeyDGMARPHEYGJPTG-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.29
Rot. Bonds1

About 1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97383560) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97383560
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCN1CCN(S(C)(=O)=O)Cc2cccnc21
InChIInChI=1S/C10H15N3O2S/c1-12-6-7-13(16(2,14)15)8-9-4-3-5-11-10(9)12/h3-5H,6-8H2,1-2H3
InChIKeyDGMARPHEYGJPTG-UHFFFAOYSA-N
XLogP0.29
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97383560) is 1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is CN1CCN(S(C)(=O)=O)Cc2cccnc21.
What is the InChIKey of 1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is DGMARPHEYGJPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-12-6-7-13(16(2,14)15)8-9-4-3-5-11-10(9)12/h3-5H,6-8H2,1-2H3.
What are the key properties of 1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 241.32 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97383560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).