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

C15H25N3O3S — CID 97469132

IUPAC1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCCCS(=O)(=O)N1CCN(CCOC)c2nc(C)ccc2C1
InChIInChI=1S/C15H25N3O3S/c1-4-11-22(19,20)18-8-7-17(9-10-21-3)15-14(12-18)6-5-13(2)16-15/h5-6H,4,7-12H2,1-3H3
InChIKeyGFIFMRCKGDTMKA-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.40
Rot. Bonds6

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

1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97469132) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97469132
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCCCS(=O)(=O)N1CCN(CCOC)c2nc(C)ccc2C1
InChIInChI=1S/C15H25N3O3S/c1-4-11-22(19,20)18-8-7-17(9-10-21-3)15-14(12-18)6-5-13(2)16-15/h5-6H,4,7-12H2,1-3H3
InChIKeyGFIFMRCKGDTMKA-UHFFFAOYSA-N
XLogP1.40
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.40
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-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97469132) is 1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is CCCS(=O)(=O)N1CCN(CCOC)c2nc(C)ccc2C1.
What is the InChIKey of 1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is GFIFMRCKGDTMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-4-11-22(19,20)18-8-7-17(9-10-21-3)15-14(12-18)6-5-13(2)16-15/h5-6H,4,7-12H2,1-3H3.
What are the key properties of 1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 327.45 g/mol, XLogP of 1.40, 6 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-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97469132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).