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

C14H23N3O2S — CID 97469096

IUPAC8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCc1ccc2c(n1)N(CC(C)C)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C14H23N3O2S/c1-11(2)9-16-7-8-17(20(4,18)19)10-13-6-5-12(3)15-14(13)16/h5-6,11H,7-10H2,1-4H3
InChIKeyNPQNRZBBUBEMIO-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.63
Rot. Bonds3

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

8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97469096) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97469096
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCc1ccc2c(n1)N(CC(C)C)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C14H23N3O2S/c1-11(2)9-16-7-8-17(20(4,18)19)10-13-6-5-12(3)15-14(13)16/h5-6,11H,7-10H2,1-4H3
InChIKeyNPQNRZBBUBEMIO-UHFFFAOYSA-N
XLogP1.63
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97469096) is 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is Cc1ccc2c(n1)N(CC(C)C)CCN(S(C)(=O)=O)C2.
What is the InChIKey of 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is NPQNRZBBUBEMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-11(2)9-16-7-8-17(20(4,18)19)10-13-6-5-12(3)15-14(13)16/h5-6,11H,7-10H2,1-4H3.
What are the key properties of 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 297.42 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97469096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).