1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

C13H21N3O3S — CID 97469131

IUPAC1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCOCCN1CCN(S(C)(=O)=O)Cc2ccc(C)nc21
InChIInChI=1S/C13H21N3O3S/c1-11-4-5-12-10-16(20(3,17)18)7-6-15(8-9-19-2)13(12)14-11/h4-5H,6-10H2,1-3H3
InChIKeyDRANTEZLCUHFNN-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.62
Rot. Bonds4

About 1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97469131) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97469131
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCOCCN1CCN(S(C)(=O)=O)Cc2ccc(C)nc21
InChIInChI=1S/C13H21N3O3S/c1-11-4-5-12-10-16(20(3,17)18)7-6-15(8-9-19-2)13(12)14-11/h4-5H,6-10H2,1-3H3
InChIKeyDRANTEZLCUHFNN-UHFFFAOYSA-N
XLogP0.62
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97469131) is 1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is COCCN1CCN(S(C)(=O)=O)Cc2ccc(C)nc21.
What is the InChIKey of 1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is DRANTEZLCUHFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-11-4-5-12-10-16(20(3,17)18)7-6-15(8-9-19-2)13(12)14-11/h4-5H,6-10H2,1-3H3.
What are the key properties of 1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 299.40 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97469131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).