4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

C17H22N4O2S — CID 97391303

IUPAC4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCCS(=O)(=O)N1CCN(Cc2ccncc2)c2nc(C)ccc2C1
InChIInChI=1S/C17H22N4O2S/c1-3-24(22,23)21-11-10-20(12-15-6-8-18-9-7-15)17-16(13-21)5-4-14(2)19-17/h4-9H,3,10-13H2,1-2H3
InChIKeyCKLWGLLQXJBWMX-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.96
Rot. Bonds4

About 4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97391303) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97391303
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCCS(=O)(=O)N1CCN(Cc2ccncc2)c2nc(C)ccc2C1
InChIInChI=1S/C17H22N4O2S/c1-3-24(22,23)21-11-10-20(12-15-6-8-18-9-7-15)17-16(13-21)5-4-14(2)19-17/h4-9H,3,10-13H2,1-2H3
InChIKeyCKLWGLLQXJBWMX-UHFFFAOYSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97391303) is 4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is CCS(=O)(=O)N1CCN(Cc2ccncc2)c2nc(C)ccc2C1.
What is the InChIKey of 4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is CKLWGLLQXJBWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-3-24(22,23)21-11-10-20(12-15-6-8-18-9-7-15)17-16(13-21)5-4-14(2)19-17/h4-9H,3,10-13H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 346.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-8-methyl-1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97391303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).