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

C16H24F3N3O4S — CID 118745161

IUPAC8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(n1)N(CC(C)C)CCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2S.C2HF3O2/c1-11(2)9-16-7-8-17(20(4,18)19)10-13-6-5-12(3)15-14(13)16;3-2(4,5)1(6)7/h5-6,11H,7-10H2,1-4H3;(H,6,7)
InChIKeyJRHKUBYGODHEBD-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.26
Rot. Bonds3

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

8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118745161) has the molecular formula C16H24F3N3O4S and a molecular weight of 411.45 g/mol. Its IUPAC name is 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118745161
Molecular FormulaC16H24F3N3O4S
Molecular Weight411.45 g/mol
Exact Mass411.14
IUPAC Name8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(n1)N(CC(C)C)CCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2S.C2HF3O2/c1-11(2)9-16-7-8-17(20(4,18)19)10-13-6-5-12(3)15-14(13)16;3-2(4,5)1(6)7/h5-6,11H,7-10H2,1-4H3;(H,6,7)
InChIKeyJRHKUBYGODHEBD-UHFFFAOYSA-N
XLogP2.26
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118745161) is 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is Cc1ccc2c(n1)N(CC(C)C)CCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is JRHKUBYGODHEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S.C2HF3O2/c1-11(2)9-16-7-8-17(20(4,18)19)10-13-6-5-12(3)15-14(13)16;3-2(4,5)1(6)7/h5-6,11H,7-10H2,1-4H3;(H,6,7).
What are the key properties of 8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-methyl-1-(2-methylpropyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 411.45 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).