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

C19H27F3N4O4 — CID 118745050

IUPAC[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCN(C(=O)N2CCCC2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-14-5-6-15-13-21(17(22)20-7-3-4-8-20)10-9-19(11-12-23-2)16(15)18-14;3-2(4,5)1(6)7/h5-6H,3-4,7-13H2,1-2H3;(H,6,7)
InChIKeyNXUJSEWXAMFNSZ-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.51
Rot. Bonds3

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

[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118745050) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is [1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118745050
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Name[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCN(C(=O)N2CCCC2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-14-5-6-15-13-21(17(22)20-7-3-4-8-20)10-9-19(11-12-23-2)16(15)18-14;3-2(4,5)1(6)7/h5-6H,3-4,7-13H2,1-2H3;(H,6,7)
InChIKeyNXUJSEWXAMFNSZ-UHFFFAOYSA-N
XLogP2.51
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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]-pyrrolidin-1-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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 118745050) is [1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-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]-pyrrolidin-1-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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is COCCN1CCN(C(=O)N2CCCC2)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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NXUJSEWXAMFNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.C2HF3O2/c1-14-5-6-15-13-21(17(22)20-7-3-4-8-20)10-9-19(11-12-23-2)16(15)18-14;3-2(4,5)1(6)7/h5-6H,3-4,7-13H2,1-2H3;(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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).