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

C17H24F3N3O5S — CID 118743036

IUPAC4-cyclopropylsulfonyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCN(S(=O)(=O)C2CC2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-12-3-4-13-11-18(22(19,20)14-5-6-14)8-7-17(9-10-21-2)15(13)16-12;3-2(4,5)1(6)7/h3-4,14H,5-11H2,1-2H3;(H,6,7)
InChIKeyTVGLORNCNBUDOU-UHFFFAOYSA-N
MW439.46 g/mol
LogP1.78
Rot. Bonds5

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

4-cyclopropylsulfonyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118743036) has the molecular formula C17H24F3N3O5S and a molecular weight of 439.46 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118743036
Molecular FormulaC17H24F3N3O5S
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Name4-cyclopropylsulfonyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCN(S(=O)(=O)C2CC2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-12-3-4-13-11-18(22(19,20)14-5-6-14)8-7-17(9-10-21-2)15(13)16-12;3-2(4,5)1(6)7/h3-4,14H,5-11H2,1-2H3;(H,6,7)
InChIKeyTVGLORNCNBUDOU-UHFFFAOYSA-N
XLogP1.78
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylsulfonyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cyclopropylsulfonyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118743036) is 4-cyclopropylsulfonyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cyclopropylsulfonyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cyclopropylsulfonyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is COCCN1CCN(S(=O)(=O)C2CC2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cyclopropylsulfonyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is TVGLORNCNBUDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S.C2HF3O2/c1-12-3-4-13-11-18(22(19,20)14-5-6-14)8-7-17(9-10-21-2)15(13)16-12;3-2(4,5)1(6)7/h3-4,14H,5-11H2,1-2H3;(H,6,7).
What are the key properties of 4-cyclopropylsulfonyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
4-cyclopropylsulfonyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 439.46 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).