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

C15H22F3N3O5S — CID 118743035

IUPAC1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCN(S(C)(=O)=O)Cc2ccc(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3S.C2HF3O2/c1-11-4-5-12-10-16(20(3,17)18)7-6-15(8-9-19-2)13(12)14-11;3-2(4,5)1(6)7/h4-5H,6-10H2,1-3H3;(H,6,7)
InChIKeyALQYTETYJZSMIS-UHFFFAOYSA-N
MW413.42 g/mol
LogP1.25
Rot. Bonds4

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

1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118743035) has the molecular formula C15H22F3N3O5S and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-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-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118743035
Molecular FormulaC15H22F3N3O5S
Molecular Weight413.42 g/mol
Exact Mass413.12
IUPAC Name1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCN(S(C)(=O)=O)Cc2ccc(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3S.C2HF3O2/c1-11-4-5-12-10-16(20(3,17)18)7-6-15(8-9-19-2)13(12)14-11;3-2(4,5)1(6)7/h4-5H,6-10H2,1-3H3;(H,6,7)
InChIKeyALQYTETYJZSMIS-UHFFFAOYSA-N
XLogP1.25
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 51.25
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-methylsulfonyl-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-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118743035) is 1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is COCCN1CCN(S(C)(=O)=O)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is ALQYTETYJZSMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S.C2HF3O2/c1-11-4-5-12-10-16(20(3,17)18)7-6-15(8-9-19-2)13(12)14-11;3-2(4,5)1(6)7/h4-5H,6-10H2,1-3H3;(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 413.42 g/mol, XLogP of 1.25, 4 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-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).