[4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid

C17H23F3N4O4 — CID 154887777

IUPAC[4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1nccnc1N1CCCN(C(=O)C2CCCO2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-12-14(17-6-5-16-12)18-7-3-8-19(10-9-18)15(20)13-4-2-11-21-13;3-2(4,5)1(6)7/h5-6,13H,2-4,7-11H2,1H3;(H,6,7)
InChIKeyUGTVAWKCDAOWLB-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.64
Rot. Bonds2

About [4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid

[4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154887777) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is [4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154887777
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name[4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1nccnc1N1CCCN(C(=O)C2CCCO2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-12-14(17-6-5-16-12)18-7-3-8-19(10-9-18)15(20)13-4-2-11-21-13;3-2(4,5)1(6)7/h5-6,13H,2-4,7-11H2,1H3;(H,6,7)
InChIKeyUGTVAWKCDAOWLB-UHFFFAOYSA-N
XLogP1.64
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 39782177
[4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 39782178
6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid
CID 138386441
[(2S)-oxolan-2-yl]-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 95875384
methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
CID 94616339
methyl 2-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
CID 94616340
oxolan-2-yl-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078894
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51160163
[(2S)-oxolan-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 95129829
oxolan-2-yl-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]methanone
CID 113076272
oxan-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854880
[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 83970308

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 154887777) is [4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1nccnc1N1CCCN(C(=O)C2CCCO2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is UGTVAWKCDAOWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2.C2HF3O2/c1-12-14(17-6-5-16-12)18-7-3-8-19(10-9-18)15(20)13-4-2-11-21-13;3-2(4,5)1(6)7/h5-6,13H,2-4,7-11H2,1H3;(H,6,7).
What are the key properties of [4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).