[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

C19H27F3N4O5 — CID 155843078

IUPAC[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
SMILESCOCCN1CCN(C(=O)N2CCOCC2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-14-3-4-15-13-21(17(22)20-8-11-24-12-9-20)6-5-19(7-10-23-2)16(15)18-14;3-2(4,5)1(6)7/h3-4H,5-13H2,1-2H3;(H,6,7)
InChIKeyAXHKNYPBRHAGOV-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.74
Rot. Bonds3

About [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

[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 (PubChem CID 155843078) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is [1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-morpholin-4-ylmethanone;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]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155843078
Molecular FormulaC19H27F3N4O5
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC Name[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
SMILESCOCCN1CCN(C(=O)N2CCOCC2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-14-3-4-15-13-21(17(22)20-8-11-24-12-9-20)6-5-19(7-10-23-2)16(15)18-14;3-2(4,5)1(6)7/h3-4H,5-13H2,1-2H3;(H,6,7)
InChIKeyAXHKNYPBRHAGOV-UHFFFAOYSA-N
XLogP1.74
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 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]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155836338
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
[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)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 97369106
1-[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]butan-1-one
CID 97469103
4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155839614
4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155827597
[1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-[(2S)-oxolan-2-yl]methanone
CID 124798653
furan-2-yl-[1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methanone
CID 97383570
2-ethoxy-1-[1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
CID 97391250

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]-morpholin-4-ylmethanone;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]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155843078) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCCN1CCN(C(=O)N2CCOCC2)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]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AXHKNYPBRHAGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-14-3-4-15-13-21(17(22)20-8-11-24-12-9-20)6-5-19(7-10-23-2)16(15)18-14;3-2(4,5)1(6)7/h3-4H,5-13H2,1-2H3;(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]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[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 has a molecular weight of 448.44 g/mol, XLogP of 1.74, 3 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-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).