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

C17H26F3N3O4 — CID 155836367

IUPACN,N-dimethyl-2-[(2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1Cc2cccn2CC(OCC(=O)N(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2.C2HF3O2/c1-12(2)18-8-13-6-5-7-17(13)9-14(10-18)20-11-15(19)16(3)4;3-2(4,5)1(6)7/h5-7,12,14H,8-11H2,1-4H3;(H,6,7)
InChIKeyNALRTKKCVKBQND-UHFFFAOYSA-N
MW393.41 g/mol
LogP1.82
Rot. Bonds4

About N,N-dimethyl-2-[(2-propan-2-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-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155836367) has the molecular formula C17H26F3N3O4 and a molecular weight of 393.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[(2-propan-2-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-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155836367
Molecular FormulaC17H26F3N3O4
Molecular Weight393.41 g/mol
Exact Mass393.19
IUPAC NameN,N-dimethyl-2-[(2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1Cc2cccn2CC(OCC(=O)N(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2.C2HF3O2/c1-12(2)18-8-13-6-5-7-17(13)9-14(10-18)20-11-15(19)16(3)4;3-2(4,5)1(6)7/h5-7,12,14H,8-11H2,1-4H3;(H,6,7)
InChIKeyNALRTKKCVKBQND-UHFFFAOYSA-N
XLogP1.82
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-2-[(2-propan-2-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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Related Compounds

(5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 127022522
N,N-dimethyl-2-[[2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155826981
4-Methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155828965
2-cyclopentyl-N-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155829360
2-[[2-[(2,5-Dimethylpyrazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155830408
(5aS,8aS)-4-ethyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155830430
2-[[2-[(1-Methylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155830669
2-[[2-[(1-Ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155830999
2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155843487
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
(5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155844587
2-[[2-(Oxan-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155845028

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(2-propan-2-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-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]acetamide;2,2,2-trifluoroacetic acid (CID 155836367) is N,N-dimethyl-2-[(2-propan-2-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-propan-2-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-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]acetamide;2,2,2-trifluoroacetic acid is CC(C)N1Cc2cccn2CC(OCC(=O)N(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[(2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is NALRTKKCVKBQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.C2HF3O2/c1-12(2)18-8-13-6-5-7-17(13)9-14(10-18)20-11-15(19)16(3)4;3-2(4,5)1(6)7/h5-7,12,14H,8-11H2,1-4H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[(2-propan-2-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-propan-2-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 393.41 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(2-propan-2-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 155836367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).