N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid

C19H28F3N3O5 — CID 155844215

IUPACN,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1CN(C2CCOCC2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3.C2HF3O2/c1-18(2)17(21)13-23-16-11-19-7-3-4-15(19)10-20(12-16)14-5-8-22-9-6-14;3-2(4,5)1(6)7/h3-4,7,14,16H,5-6,8-13H2,1-2H3;(H,6,7)
InChIKeySJKMVUCKBQXNBJ-UHFFFAOYSA-N
MW435.44 g/mol
LogP1.59
Rot. Bonds4

About N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155844215) has the molecular formula C19H28F3N3O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155844215
Molecular FormulaC19H28F3N3O5
Molecular Weight435.44 g/mol
Exact Mass435.20
IUPAC NameN,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1CN(C2CCOCC2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3.C2HF3O2/c1-18(2)17(21)13-23-16-11-19-7-3-4-15(19)10-20(12-16)14-5-8-22-9-6-14;3-2(4,5)1(6)7/h3-4,7,14,16H,5-6,8-13H2,1-2H3;(H,6,7)
InChIKeySJKMVUCKBQXNBJ-UHFFFAOYSA-N
XLogP1.59
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid (CID 155844215) is N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COC1CN(C2CCOCC2)Cc2cccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is SJKMVUCKBQXNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.C2HF3O2/c1-18(2)17(21)13-23-16-11-19-7-3-4-15(19)10-20(12-16)14-5-8-22-9-6-14;3-2(4,5)1(6)7/h3-4,7,14,16H,5-6,8-13H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 435.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).