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

C17H26F3N3O5S — CID 118743038

IUPAC1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCN(CCOC)c2nc(C)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O3S.C2HF3O2/c1-4-11-22(19,20)18-8-7-17(9-10-21-3)15-14(12-18)6-5-13(2)16-15;3-2(4,5)1(6)7/h5-6H,4,7-12H2,1-3H3;(H,6,7)
InChIKeyVUJCBRURUNRHKV-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.03
Rot. Bonds6

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

1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118743038) has the molecular formula C17H26F3N3O5S and a molecular weight of 441.47 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118743038
Molecular FormulaC17H26F3N3O5S
Molecular Weight441.47 g/mol
Exact Mass441.15
IUPAC Name1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCN(CCOC)c2nc(C)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O3S.C2HF3O2/c1-4-11-22(19,20)18-8-7-17(9-10-21-3)15-14(12-18)6-5-13(2)16-15;3-2(4,5)1(6)7/h5-6H,4,7-12H2,1-3H3;(H,6,7)
InChIKeyVUJCBRURUNRHKV-UHFFFAOYSA-N
XLogP2.03
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118743038) is 1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1CCN(CCOC)c2nc(C)ccc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is VUJCBRURUNRHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S.C2HF3O2/c1-4-11-22(19,20)18-8-7-17(9-10-21-3)15-14(12-18)6-5-13(2)16-15;3-2(4,5)1(6)7/h5-6H,4,7-12H2,1-3H3;(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-8-methyl-4-propylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 441.47 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).