[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid

C20H24F3N5O4 — CID 155836338

IUPAC[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCN(C(=O)c2cnc(C)cn2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2.C2HF3O2/c1-13-4-5-15-12-23(18(24)16-11-19-14(2)10-20-16)7-6-22(8-9-25-3)17(15)21-13;3-2(4,5)1(6)7/h4-5,10-11H,6-9,12H2,1-3H3;(H,6,7)
InChIKeyGSPGZYLAQNVIHN-UHFFFAOYSA-N
MW455.44 g/mol
LogP2.23
Rot. Bonds4

About [1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid

[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155836338) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is [1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155836338
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC Name[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCN(C(=O)c2cnc(C)cn2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2.C2HF3O2/c1-13-4-5-15-12-23(18(24)16-11-19-14(2)10-20-16)7-6-22(8-9-25-3)17(15)21-13;3-2(4,5)1(6)7/h4-5,10-11H,6-9,12H2,1-3H3;(H,6,7)
InChIKeyGSPGZYLAQNVIHN-UHFFFAOYSA-N
XLogP2.23
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrazin-2-ylmethanone
CID 97469118
[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155843078
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
4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155843508
1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746565
3-(2-methoxyethyl)-1-(5-methylpyrazine-2-carbonyl)imidazolidin-4-one
CID 146083959
2-(5-methylpyrazine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997269
[1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyridin-3-ylmethanone
CID 97383574
[1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 97369106
(4-methylpiperazin-1-yl)-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 71396472
furan-2-yl-[1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methanone
CID 97383570
(5-methylpyrazin-2-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346703

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155836338) is [1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is COCCN1CCN(C(=O)c2cnc(C)cn2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GSPGZYLAQNVIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.C2HF3O2/c1-13-4-5-15-12-23(18(24)16-11-19-14(2)10-20-16)7-6-22(8-9-25-3)17(15)21-13;3-2(4,5)1(6)7/h4-5,10-11H,6-9,12H2,1-3H3;(H,6,7).
What are the key properties of [1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 455.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).